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

C19H19ClN4O2 — CID 71508201

IUPAC5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIInChI=1S/C19H19ClN4O2/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-/m1/s1
InChIKeyZZRUBPUOTYXWMT-CWTRNNRKSA-N
MW370.84 g/mol
LogP2.45
Rot. Bonds3

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

5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 71508201) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID71508201
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIInChI=1S/C19H19ClN4O2/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-/m1/s1
InChIKeyZZRUBPUOTYXWMT-CWTRNNRKSA-N
XLogP2.45
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-3-carboxamide
CID 70960699
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 70960701
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 70960760
5-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71508255
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide
CID 70960796
(2R)-2-(4-chlorophenyl)-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-hydroxypropanamide
CID 164639169
5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 70960702
5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 70960723
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide
CID 70960789
5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 70960798
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide
CID 70960810
5-[1-(3-chloro-4-cyanophenyl)-3-hydroxypyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 143882115

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (CID 71508201) is 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1.
What is the InChIKey of 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is ZZRUBPUOTYXWMT-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H19ClN4O2/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-/m1/s1.
What are the key properties of 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 71508201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).