2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide

C31H27ClF2N6O3 — CID 140612719

IUPAC2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2(C(=O)Nc2cccc(C3CC3)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C31H27ClF2N6O3/c32-24-7-2-1-6-23(24)26(27(42)37-22-15-30(33,34)16-22)31(28(43)38-20-5-3-4-19(14-20)18-8-9-18)12-10-25(41)40(31)29-36-13-11-21(17-35)39-29/h1-7,11,13-14,18,22,26H,8-10,12,15-16H2,(H,37,42)(H,38,43)/t26-,31?/m1/s1
InChIKeyLPVGDCZMDKOBLC-SYQKMTEESA-N
MW605.05 g/mol
LogP5.08
Rot. Bonds8

About 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide

2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 140612719) has the molecular formula C31H27ClF2N6O3 and a molecular weight of 605.05 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID140612719
Molecular FormulaC31H27ClF2N6O3
Molecular Weight605.05 g/mol
Exact Mass604.18
IUPAC Name2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2(C(=O)Nc2cccc(C3CC3)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C31H27ClF2N6O3/c32-24-7-2-1-6-23(24)26(27(42)37-22-15-30(33,34)16-22)31(28(43)38-20-5-3-4-19(14-20)18-8-9-18)12-10-25(41)40(31)29-36-13-11-21(17-35)39-29/h1-7,11,13-14,18,22,26H,8-10,12,15-16H2,(H,37,42)(H,38,43)/t26-,31?/m1/s1
InChIKeyLPVGDCZMDKOBLC-SYQKMTEESA-N
XLogP5.08
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

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
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]-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
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
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
CID 140612661
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123974212
4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide
CID 140612713
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
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 78140826
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
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide;methane
CID 162125722

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 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) is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2(C(=O)Nc2cccc(C3CC3)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1.
What is the InChIKey of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LPVGDCZMDKOBLC-SYQKMTEESA-N. The full InChI is InChI=1S/C31H27ClF2N6O3/c32-24-7-2-1-6-23(24)26(27(42)37-22-15-30(33,34)16-22)31(28(43)38-20-5-3-4-19(14-20)18-8-9-18)12-10-25(41)40(31)29-36-13-11-21(17-35)39-29/h1-7,11,13-14,18,22,26H,8-10,12,15-16H2,(H,37,42)(H,38,43)/t26-,31?/m1/s1.
What are the key properties of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide?
2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 605.05 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140612719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).