351410-62-3|5-Fluoro-2-methoxypyridine-3-carboxaldehyde| Ambeed

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Quality Control of [ 351410-62-3 ] Purity: 95% SDS Specification

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Product Details of [ 351410-62-3 ]

CAS No. :	351410-62-3
Formula :	C₇H₆FNO₂
M.W :	155.13
SMILES Code :	O=CC1=C(OC)N=CC(F)=C1
MDL No. :	MFCD04972398
InChI Key :	YAGPZRLCMRMSFP-UHFFFAOYSA-N
Pubchem ID :	22678323

Safety of [ 351410-62-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 351410-62-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	2
Num. H-bond acceptors	4.0
Num. H-bond donors	0.0
Molar Refractivity	36.07
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	39.19 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.67
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.72
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.46
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.36
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.9
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.22

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.53
Solubility	4.61 mg/ml ; 0.0297 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.12
Solubility	11.7 mg/ml ; 0.0756 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.37
Solubility	0.669 mg/ml ; 0.00432 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.74 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.71

Application In Synthesis of [ 351410-62-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 351410-62-3 ]

[ 351410-62-3 ] Synthesis Path-Downstream 1~35

1
[ 351410-62-3 ]
[ 917391-98-1 ]

Yield	Reaction Conditions	Operation in experiment
42%	With pyridine hydrochloride; at 145℃; for 0.166667h;	Preparation 12 l-Ethyl-5-fluoro-2-oxo-pyridine-3-carbaldehyde (a) 5-Fluoro-2-oxo-pyridine-3-carbaldehyde A flask containing 5-fluoro-2-methoxy-pyridine-3-carbaldeliyde (1.551 g, 10.0 mmol) and pyridine hydrochloride (6.9 g, 60.0 mmol) was heated at 1450C for 10 minutes. The molten mixture was congealed when cooled. Water and EtOAc were added and the pyridine hydrochloride was removed with the water-phase. The water phase was then extracted with EtOAc (3x) and the combined organic phases were dried over MgSO4. Evaporation gave 0.592 g (42 %) of 5-fluoro-2-oxo- pyridine-3-carbaldehyde.

References: [1]Patent: WO2006/135323,2006,A1 .Location in patent: Page/Page column 62.

2
[ 351410-62-3 ]
[ 1333331-95-5 ]
[ 1333331-63-7 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 25 mg (0.063 mmol) l-biphenyl-3-yl~5-[(4-methoxybenzyl)oxy]-2- methylpyridin-4(lH)-one in 1.2 ml of THF was added 94 mu (0.094 mmol) 1 M LiHMDS in THF. After 30 seconds, 9.8 mg (0.063 mmol) <strong>[351410-62-3]5-fluoro-2-methoxynicotinaldehyde</strong> was added. The reaction was quenched with 2 ml of water, extracted with 6 ml of EtOAc, and the organic layer was concentrated in vacuo. The residue was dissolved in 1 ml CH2CI2 and 1 ml TFA was added. The solution was concentrated in vacuo and purified by reverse phase HPLC to yield 1 -biphenyl- 3-yl-2-[2-(5-fluoro-2-methoxypyridin-3-yl)-2-hydroxyethyl]-5-hydroxypyridin-4(lH)-one. NMR delta (pprn)(DMSO-d6): 8.00-7.90 (2 H, m), 7.86 (1 H, s), 7.78 (3 H, d, J = 8.48 Hz), 7.71 (1 H, d, J = 8.95 Hz), 7.52 (3 H, t, J = 7.96 Hz), 7.47-7.39 (2 H, m), 6.79 (1 H, s), 4.73 (1 H, s), 2.94 (2 H, d5 J = 16.33 Hz), 2.73 (1 H, d, J = 10.74 Hz), 2.54 (3 H, s). HRMS (ESI positive) calc (M+H)+ 433.1558 found 433.1562.

References: [1]Patent: WO2011/109254,2011,A1 .Location in patent: Page/Page column 141-142.

3
[ 67-56-1 ]
3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole [ No CAS ]
[ 351410-62-3 ]
4-[3-[(5-fluoro-2-methoxy-3-pyridyl)(methoxy)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylisoxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; at 20℃;	General procedure: To 3,5-dimethyl-4-(lH-pyrrolo[2,3-b]pyridin-5- yl)isoxazole (P-0246, 0.08 g, 0.35 mmol) in methanol (10 mL) were added 2-chlorobenzaldehyde (0.07 g, 0.5 mmol) and potassium hydroxide (0.3 g, 0.01 mol). The reaction was stirred at room temperature overnight. The reaction was poured into water, extracted with ethyl acetate. The organic layer was washed with brine, and the organic layer was dried over sodium sulfate, concentrated, and purified with silica gel column chromatography eluting with 2% to 20% methanol in methylene chloride to give product (P- 0019, 0.090 g, 72.3%), MS (ESI) [M+H+]+ = 354.1 ; and product (P-0020, 4.4 mg, 4.4%), MS (ESI) [M+H+]+ = 367.8.

References: [1]Patent: WO2014/145051,2014,A1 .Location in patent: Paragraph 0236.

4
[ 122433-52-7 ]
[ 351410-62-3 ]

References: [1]Patent: US9096593,2015,B2 .

5
[ 874822-98-7 ]
[ 351410-62-3 ]

Yield	Reaction Conditions	Operation in experiment
57%	With manganese(IV) oxide; In ethyl acetate; at 20℃;	To (5-fluoro-2-methoxy-pyridin-3-yl)-methanol (36, 8 g, 50.9 mmol) in 300 mL of ethyl acetate, manganese(IV) oxide (39.8 g, 458 mmol) was added and the mixture stirred at room temperature overnight. The reaction mixture was filtered through celite, and the celite bed rinsed with ethyl acetate. The filtrate was concentrated under vacuum, then passed through a plug of silica, eluting with 50% ethyl acetate in heptane to provide the desired compound as a light yellow solid (37, 4.5 g, 29.0 mmol, 57.0% yield).

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 99.

6
[ 351410-62-3 ]
3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-ylamine [ No CAS ]
(5-fluoro-2-methoxypyridin-3-ylmethyl)-[3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylsilane; trifluoroacetic acid; In acetonitrile; at 80℃; for 18h;	To 3-methoxy-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-pyridin-2-ylamine (128, 1 equivalent) in 2 mL of acetonitrile, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 1 equivalent), triethylsilane (5 equivalents) and trifluoroacetic acid (6.9 equivalents) are added. The reaction is heated at 80 C. for 18 hours, then concentrated under vacuum and mixed with aqueous potassium carbonate and extracted with ethyl acetate. The organic layer is washed with water, brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material is purified by silica gel column chromatography eluting with ethyl acetate and hexane. Appropriate fractions are combined and concentrated under vacuum to provide the desired compound.

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 189; 190.

7
[ 351410-62-3 ]
5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-ylamine [ No CAS ]
[5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-yl](5-fluoro-2-methoxypyridin-3-ylmethyl)amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
367 mg	With triethylsilane; trifluoroacetic acid; In acetonitrile; at 80℃; for 4h;	To 5-(1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine (167, 0.342 g, 0.741 mmol) in 10 mL of acetonitrile, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 0.118 g, 0.763 mmol), triethylsilane (0.529 mL, 3.71 mmol) and trifluoroacetic acid (0.286 mL, 3.71 mmol) were added. The reaction was heated at 80 C. for 4 hours, then concentrated under vacuum and combined with aqueous potassium carbonate and extracted with ethyl acetate. The organic layer was washed with water and brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material was purified by silica gel column chromatography eluting with ethyl acetate and hexane. Appropriate fractions were combined and concentrated under vacuum to provide the desired compound as an off-white solid (168, 367 mg). MS (ESI) [M-H+]-=599.6 and 601.6.

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 391; 392; 393; 394.

8
[ 351410-62-3 ]
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoropyridin-2-ylamine [ No CAS ]
[5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-yl]-(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylsilane; trifluoroacetic acid; at 80℃;	To 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-fluoro-pyridin-2-ylamine (173, 1 equivalent) and <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 1 equivalent), triethylsilane (4 equivalents) and trifluoroacetic acid (4 equivalents) are added. The reaction is stirred at 80 C. for several hours, then concentrated under vacuum. The resulting material is taken up in ethyl acetate and extracted with addition of aqueous potassium carbonate. The organic layer is concentrated under vacuum, then triturated with dichloromethane to provide the desired compound.

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 399; 400.

9
[ 351410-62-3 ]
[ 1196662-32-4 ]

References: [1]Patent: US9096593,2015,B2 .

10
[ 351410-62-3 ]
{6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridin-3-yl}methanol [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

11
[ 351410-62-3 ]
6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridine-3-carbaldehyde [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

12
[ 351410-62-3 ]
5-fluoro-N-[6-fluoro-5-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]-2-methoxynicotinamide [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

13
[ 351410-62-3 ]
5-fluoro-2-methoxynicotinoyl chloride [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

14
[ 351410-62-3 ]
(5-fluoro-2-methoxypyridin-3-ylmethyl){6-fluoro-5-[5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl]pyridin-2-yl}amine [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .
[2]Patent: US9096593,2015,B2 .

15
[ 351410-62-3 ]
4-[4-(1-benzenesulfonyl-3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)amino]pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

16
[ 351410-62-3 ]
3-{2-fluoro-6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methylamide [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

17
[ 884494-81-9 ]
[ 351410-62-3 ]

References: [1]Patent: US9096593,2015,B2 .

18
[ 36052-24-1 ]
[ 351410-62-3 ]
6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]nicotinic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
832 mg	With triethylsilane; trifluoroacetic acid; In acetonitrile; for 3h;Reflux;	In a round bottom flask, 6-amino-nicotinic acid methyl ester (90, 0.678 g, 4.46 mmol) was combined with <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 0.532 g, 3.43 mmol), 10.6 mL of acetonitrile, trifluoroacetic acid (1.32 mL, 17.1 mmol) and triethylsilane (3.29 mL, 20.6 mol). The reaction was heated to reflux for 3 hours, then poured into water and extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material was purified by silica gel column chromatography eluting with ethyl acetate and hexane. Appropriate fractions were combined and concentrated under vacuum to provide the desired compound (91, 832 mg). MS (ESI) [M+H+]+=292.4.

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 168; 169.

19
[ 351410-62-3 ]
[ 884494-82-0 ]

Yield	Reaction Conditions	Operation in experiment
512 mg	With sodium chlorite; aminosulfonic acid; In 1,4-dioxane; water; at 20℃; for 0.0833333h;	In a round bottom flask, <strong>[351410-62-3]5-fluoro-2-methoxy-pyridine-3-carbaldehyde</strong> (37, 0.500 g, 3.22 mmol) was combined with sodium chlorite (0.6734 g, 5.957 mmol), 30 mL of 1,4-dioxane, 10 mL of water, and sulfamic acid (2.39 g, 24.6 mmol). The reaction mixture was stirred at room temperature for 5 minutes, then poured into 100 mL of water and extracted with 100 mL of ethyl acetate. The organic layer was washed with water, brine, then dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum to provide the desired compound (150, 512 mg), used in the next step without further purification.

References: [1]Patent: US9096593,2015,B2 .Location in patent: Page/Page column 321; 322.

20
[ 351410-62-3 ]
4-[4-(3-{2-fluoro-6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .
[2]Patent: US9096593,2015,B2 .

21
[ 351410-62-3 ]
N-(3-{2-fluoro-6-[(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-amino]-pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-acetamide [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

22
[ 351410-62-3 ]
[6-fluoro-5-(5-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl](5-fluoro-2-methoxypyridin-3-ylmethyl)amine [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

23
[ 351410-62-3 ]
3-{2-fluoro-6-[(5-fluoro-2-methoxypyridin-3-ylmethyl)amino]pyridin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester [ No CAS ]

References: [1]Patent: US9096593,2015,B2 .

24
[ 351410-62-3 ]
[ 1256825-36-1 ]

References: [1]Patent: WO2017/4342,2017,A1 .

25
[ 351410-62-3 ]
C₁₂H₁₇FN₂O₂S [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

26
[ 351410-62-3 ]
C₁₂H₁₉FN₂O₂S [ No CAS ]
C₁₂H₁₉FN₂O₂S [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

27
[ 351410-62-3 ]
C₈H₁₁FN₂O [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

28
[ 351410-62-3 ]
C₁₇H₁₈FN₅O₃ [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

29
[ 351410-62-3 ]
C₁₆H₁₆FN₅O₃ [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

30
[ 351410-62-3 ]
C₂₅H₃₃FN₆O₅ [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

31
[ 351410-62-3 ]
(7R,13R)-7-ethyl-11-fluoro-13-methyl-6,7,13,14-tetrahydro-1,15-ethenopyrazolo[4,3-f]pyrido[3,2-l][1,4,8,10]oxatriazacyclotridecin-4(5H)-one [ No CAS ]

References: [1]Patent: WO2017/4342,2017,A1 .

32
[ 351410-62-3 ]
[ 75-16-1 ]
[ 1346817-55-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	In tetrahydrofuran; diethyl ether; at -78 - 5℃; for 4h;	Step 1: MeMgBr (3 M, 6.45 mL) in Et20 was added to a solution of 58-1 (1.00 g, 6.45 mmol) in THF (32 mL) at -78 C . The reaction was slowly warmed to 5 C over 4 hours, and then cooled back down to -78 C, and quenched by addition of saturated aqueous NH4C1 solution (20 mL). The mixture was warmed to room temperature and extracted with DCM (3 x 10 mL). The combined extracts were dried with Na2S04 and concentrated under reduced pressure. Flash chromatography (ISCO system, silica (24 g), 0-50% ethyl acetate in hexane) provided 58-2 (1.10 g, 6.43 mmol, 100% yield).
88.83%	In tetrahydrofuran; diethyl ether; at -78 - 5℃; for 3h;	Step 1. To a solution of E-1-1 (1 g, 6.45 mmol) in THF (32.23 mL) was added MeMgBr (3 M, 6.45 mL) in Et20 at -78 C. Let slowly warm to 5 C over 3hr. Cooled down to -78 C and quenched by addition of saturated aqueous NH4Cl solution (20 mL). Warmed to room temperature and extracted with DCM (3 x 10 mL). Combined extracts were dried with Na2S04 and concentrated under reduced pressure. Flash chromatography (ISCO system, silica 24 g, 0-50% ethyl acetate in hexane) provide E-5-1 (980.2 mg, 5.73 mmol, 88.83% yield).

References: [1]Patent: WO2017/4342,2017,A1 .Location in patent: Paragraph 0533.
[2]Patent: WO2019/126122,2019,A1 .Location in patent: Paragraph 0469-0471.

33
[ 351410-62-3 ]
ethyl (R)-5-(2-(5-fluoro-2-(((trifluoromethyl)sulfonyl)oxy)pyridin-3-yl)pyrrolidin-1-yl) pyrazolo[1,5-a]pyrimidine-3-carboxylate [ No CAS ]

References: [1]Patent: WO2018/81417,2018,A2 .
[2]Patent: WO2019/84285,2019,A1 .

34
[ 351410-62-3 ]
ethyl 5-((R)-2-(2-((R)-3-aminobut-1-yn-1-yl)-5-fluoropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate [ No CAS ]

References: [1]Patent: WO2018/81417,2018,A2 .
[2]Patent: WO2019/84285,2019,A1 .

35
[ 351410-62-3 ]
(1³E,1⁴E,2²R,6R)-3⁵-fluoro-6-methyl-7-aza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(3,2)-pyridina-2(1,2)-pyrrolidinacyclooctaphan-8-one bis-acetonitrile [ No CAS ]

References: [1]Patent: WO2018/81417,2018,A2 .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nomenclature of Ethers • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Preparation of Ethers • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Ethers • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 351410-62-3 ]

Fluorinated Building Blocks

A210864 [884494-82-0]

5-Fluoro-2-methoxynicotinic acid

Similarity: 0.88

A183244 [884494-83-1]

5-Fluoro-2-hydroxynicotinic acid

Similarity: 0.83

A144473 [944904-45-4]

2-Methoxy-6-(trifluoromethyl)nicotinaldehyde

Similarity: 0.77

A120690 [39891-04-8]

5-Fluoronicotinaldehyde

Similarity: 0.76

A179240 [884495-30-1]

5-Fluoro-2-methoxyisonicotinic acid

Similarity: 0.73

Aldehydes

A199771 [71255-09-9]

2-Methoxynicotinaldehyde

Similarity: 0.84

A265307 [885278-10-4]

2-Isopropoxynicotinaldehyde

Similarity: 0.78

A144473 [944904-45-4]

2-Methoxy-6-(trifluoromethyl)nicotinaldehyde

Similarity: 0.77

A120690 [39891-04-8]

5-Fluoronicotinaldehyde

Similarity: 0.76

A141468 [95652-81-6]

6-Chloro-2-methoxynicotinaldehyde

Similarity: 0.75

Ethers

A210864 [884494-82-0]

5-Fluoro-2-methoxynicotinic acid

Similarity: 0.88

A199771 [71255-09-9]

2-Methoxynicotinaldehyde

Similarity: 0.84

A265307 [885278-10-4]

2-Isopropoxynicotinaldehyde

Similarity: 0.78

A144473 [944904-45-4]

2-Methoxy-6-(trifluoromethyl)nicotinaldehyde

Similarity: 0.77

A141468 [95652-81-6]

6-Chloro-2-methoxynicotinaldehyde

Similarity: 0.75

Related Parent Nucleus of
[ 351410-62-3 ]

Pyridines

A210864 [884494-82-0]

5-Fluoro-2-methoxynicotinic acid

Similarity: 0.88

A199771 [71255-09-9]

2-Methoxynicotinaldehyde

Similarity: 0.84

A183244 [884494-83-1]

5-Fluoro-2-hydroxynicotinic acid

Similarity: 0.83

A265307 [885278-10-4]

2-Isopropoxynicotinaldehyde

Similarity: 0.78

A144473 [944904-45-4]

2-Methoxy-6-(trifluoromethyl)nicotinaldehyde

Similarity: 0.77

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P342	If experiencing respiratory symptoms:
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
P402	Store in a dry place.
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P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
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Code	Phrase
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H310	Fatal in contact with skin
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 351410-62-3

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CAS No.: 351410-62-3

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[ 351410-62-3 ] Synthesis Path-Downstream 1~35

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Related Functional Groups of
[ 351410-62-3 ]

Fluorinated Building Blocks

Aldehydes

Ethers

Related Parent Nucleus of
[ 351410-62-3 ]

Pyridines

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CAS No.: 351410-62-3

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CAS No.: 351410-62-3

Alternative Products

Product Details of [ 351410-62-3 ]

Safety of [ 351410-62-3 ]

Computational Chemistry of [ 351410-62-3 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 351410-62-3 ]

[ 351410-62-3 ] Synthesis Path-Downstream 1~35

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 351410-62-3 ]

Fluorinated Building Blocks

Aldehydes

Ethers

Related Parent Nucleus of [ 351410-62-3 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 351410-62-3 ]

Related Parent Nucleus of
[ 351410-62-3 ]