5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide

C19H19FN4O2 — CID 70960760

IUPAC5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIInChI=1S/C19H19FN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1
InChIKeyOKEFCPLFHOVMQE-BUXKBTBVSA-N
MW354.39 g/mol
LogP1.94
Rot. Bonds3

About 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide

5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 70960760) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID70960760
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIInChI=1S/C19H19FN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1
InChIKeyOKEFCPLFHOVMQE-BUXKBTBVSA-N
XLogP1.94
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(4-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11214277
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-(2-{(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11409228
N-[2-[(3S)-3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11752457
N-({1-[4-(6-Cyano-pyridin-3-yl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241720
N-({1-[4-Hydroxy-4-(6-methyl-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241826
N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57395217
N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57395218
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 70960701
5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71508201
5-[(2S,3R)-1-(4-cyano-3-methoxyphenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71508202
5-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71508255

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (CID 70960760) is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1.
What is the InChIKey of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is OKEFCPLFHOVMQE-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 70960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).