(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide

C30H26ClF2N5O4 — CID 71656856

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF2N5O4/c1-42-21-6-4-5-20(14-21)37(29(41)24-9-10-26(39)38(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(40)36-19-15-30(32,33)16-19/h2-8,11-14,19,24,27H,9-10,15-16H2,1H3,(H,36,40)/t24-,27-/m0/s1
InChIKeyLVKKYPKVAKECNR-IGKIAQTJSA-N
MW594.02 g/mol
LogP4.80
Rot. Bonds8

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656856) has the molecular formula C30H26ClF2N5O4 and a molecular weight of 594.02 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID71656856
Molecular FormulaC30H26ClF2N5O4
Molecular Weight594.02 g/mol
Exact Mass593.16
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF2N5O4/c1-42-21-6-4-5-20(14-21)37(29(41)24-9-10-26(39)38(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(40)36-19-15-30(32,33)16-19/h2-8,11-14,19,24,27H,9-10,15-16H2,1H3,(H,36,40)/t24-,27-/m0/s1
InChIKeyLVKKYPKVAKECNR-IGKIAQTJSA-N
XLogP4.80
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (CID 71656856) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is COc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LVKKYPKVAKECNR-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H26ClF2N5O4/c1-42-21-6-4-5-20(14-21)37(29(41)24-9-10-26(39)38(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(40)36-19-15-30(32,33)16-19/h2-8,11-14,19,24,27H,9-10,15-16H2,1H3,(H,36,40)/t24-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 594.02 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).