(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

C29H27ClF3N5O3 — CID 71656675

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1
InChIInChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/t23-,25-/m0/s1
InChIKeyNTMQXDPSVIDVCI-ZCYQVOJMSA-N
MW586.01 g/mol
LogP5.23
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 71656675) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
PubChem CID71656675
Molecular FormulaC29H27ClF3N5O3
Molecular Weight586.01 g/mol
Exact Mass585.18
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1
InChIInChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/t23-,25-/m0/s1
InChIKeyNTMQXDPSVIDVCI-ZCYQVOJMSA-N
XLogP5.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

Ivosidenib
CID 71657455
(2S)-N-(1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CID 89699486
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89699884
(2S)-2-(2-chlorophenyl)-2-(N-[2-[(2S)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-3,5-difluoroanilino)-N-(3,3-difluorocyclobutyl)acetamide
CID 140267826
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxamide
CID 25097731
2-amino-N-[3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 49865565
N-(3-(2-(6-(2-chlorophenyl)-2-(4-(diethylamino)butylamino)-7-oxopyrido[2,3-d]-pyrimidin-8(7H)-yl)ethyl)phenyl)acrylamide
CID 86293280
N-(4-[2-[6-(2-chlorophenyl)-2-[[4-(diethylamino)butyl]amino]-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl)prop-2-enamide
CID 86293469
N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-cyclopropyl-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide
CID 89699544
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89700010
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89700075

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 71656675) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is O=C(NC1CCC(F)(F)CC1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is NTMQXDPSVIDVCI-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 586.01 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).