2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide

C30H26ClF3N6O4 — CID 140612667

IUPAC2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)C(O)CC2(C(=O)Nc2cccc(F)c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)n1
InChIInChI=1S/C30H26ClF3N6O4/c31-22-7-2-1-6-21(22)24(25(42)37-18-8-11-29(33,34)12-9-18)30(27(44)38-19-5-3-4-17(32)14-19)15-23(41)26(43)40(30)28-36-13-10-20(16-35)39-28/h1-7,10,13-14,18,23-24,41H,8-9,11-12,15H2,(H,37,42)(H,38,44)/t23?,24-,30?/m0/s1
InChIKeyYOOAPCMYPPVFQE-YNWJMLEKSA-N
MW627.02 g/mol
LogP4.09
Rot. Bonds7

About 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide

2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (PubChem CID 140612667) has the molecular formula C30H26ClF3N6O4 and a molecular weight of 627.02 g/mol. Its IUPAC name is 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
PubChem CID140612667
Molecular FormulaC30H26ClF3N6O4
Molecular Weight627.02 g/mol
Exact Mass626.17
IUPAC Name2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)C(O)CC2(C(=O)Nc2cccc(F)c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)n1
InChIInChI=1S/C30H26ClF3N6O4/c31-22-7-2-1-6-21(22)24(25(42)37-18-8-11-29(33,34)12-9-18)30(27(44)38-19-5-3-4-17(32)14-19)15-23(41)26(43)40(30)28-36-13-10-20(16-35)39-28/h1-7,10,13-14,18,23-24,41H,8-9,11-12,15H2,(H,37,42)(H,38,44)/t23?,24-,30?/m0/s1
InChIKeyYOOAPCMYPPVFQE-YNWJMLEKSA-N
XLogP4.09
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.02
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 140612749
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 140612719
2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 140669672
3-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
CID 156621524
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 140612688
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-3-fluoro-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 140612693
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-nitrosoanilino)-2-(2-methylphenyl)acetamide;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 144779466
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 140612741
chlorobenzene;N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-formylanilino)acetamide;ethane;2-(3-hydroxy-2-oxopyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 144779547
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 147327986
(2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 147327985
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
CID 123329999

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (CID 140612667) is 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)C(O)CC2(C(=O)Nc2cccc(F)c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)n1.
What is the InChIKey of 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YOOAPCMYPPVFQE-YNWJMLEKSA-N. The full InChI is InChI=1S/C30H26ClF3N6O4/c31-22-7-2-1-6-21(22)24(25(42)37-18-8-11-29(33,34)12-9-18)30(27(44)38-19-5-3-4-17(32)14-19)15-23(41)26(43)40(30)28-36-13-10-20(16-35)39-28/h1-7,10,13-14,18,23-24,41H,8-9,11-12,15H2,(H,37,42)(H,38,44)/t23?,24-,30?/m0/s1.
What are the key properties of 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?
2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide has a molecular weight of 627.02 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140612667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).