(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide

C22H21ClN4O3 — CID 167075561

IUPAC(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)C[C@H]1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-26(22(30)15-7-9-17(23)10-8-15)14-20(28)27-13-16(11-19(27)12-24)21(29)25-18-5-3-2-4-6-18/h2-10,16,19H,11,13-14H2,1H3,(H,25,29)/t16?,19-/m0/s1
InChIKeyOIGAJMXFYGWYIY-CVMIBEPCSA-N
MW424.89 g/mol
LogP2.79
Rot. Bonds5

About (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide

(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide (PubChem CID 167075561) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
PubChem CID167075561
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)C[C@H]1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3/c1-26(22(30)15-7-9-17(23)10-8-15)14-20(28)27-13-16(11-19(27)12-24)21(29)25-18-5-3-2-4-6-18/h2-10,16,19H,11,13-14H2,1H3,(H,25,29)/t16?,19-/m0/s1
InChIKeyOIGAJMXFYGWYIY-CVMIBEPCSA-N
XLogP2.79
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(difluoromethyl)-8-fluoro-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163372903
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075757
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
1-[2-[(2-chloro-5-phenylbenzoyl)-methylamino]acetyl]-5-cyano-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 167074985
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide (CID 167075561) is (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide is CN(CC(=O)N1CC(C(=O)Nc2ccccc2)C[C@H]1C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is OIGAJMXFYGWYIY-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-26(22(30)15-7-9-17(23)10-8-15)14-20(28)27-13-16(11-19(27)12-24)21(29)25-18-5-3-2-4-6-18/h2-10,16,19H,11,13-14H2,1H3,(H,25,29)/t16?,19-/m0/s1.
What are the key properties of (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167075561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).