(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide

C23H22ClFN4O3 — CID 163269666

IUPAC(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1cc[nH]c(=O)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1
InChIInChI=1S/C23H22ClFN4O3/c1-12-7-9-26-22(31)20(12)18-5-6-19(28-18)23(32)29-10-8-15(13(29)2)21(30)27-14-3-4-17(25)16(24)11-14/h3-7,9,11,13,15,28H,8,10H2,1-2H3,(H,26,31)(H,27,30)/t13-,15-/m0/s1
InChIKeyFVNILNXUQOVQSQ-ZFWWWQNUSA-N
MW456.91 g/mol
LogP3.96
Rot. Bonds4

About (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide

(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 163269666) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
PubChem CID163269666
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCc1cc[nH]c(=O)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1
InChIInChI=1S/C23H22ClFN4O3/c1-12-7-9-26-22(31)20(12)18-5-6-19(28-18)23(32)29-10-8-15(13(29)2)21(30)27-14-3-4-17(25)16(24)11-14/h3-7,9,11,13,15,28H,8,10H2,1-2H3,(H,26,31)(H,27,30)/t13-,15-/m0/s1
InChIKeyFVNILNXUQOVQSQ-ZFWWWQNUSA-N
XLogP3.96
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
CID 163269630
(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 163269761
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
2-N-(3-chloro-4-fluorophenyl)-1-N-(4-chloro-2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143094
N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
CID 155717851
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
1-(5-amino-2-methylbenzoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 120633299
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
cis-(1S,2R)-2-(3,5-dichlorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564449
trans-(1R,2R)-N-(4-acetamido-3-chlorophenyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 30461454
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide (CID 163269666) is (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide is Cc1cc[nH]c(=O)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1.
What is the InChIKey of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is FVNILNXUQOVQSQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-12-7-9-26-22(31)20(12)18-5-6-19(28-18)23(32)29-10-8-15(13(29)2)21(30)27-14-3-4-17(25)16(24)11-14/h3-7,9,11,13,15,28H,8,10H2,1-2H3,(H,26,31)(H,27,30)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide?
(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 163269666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).