(2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide

C31H30ClF3N6O4 — CID 155239317

About (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (PubChem CID 155239317) has the molecular formula C31H30ClF3N6O4 and a molecular weight of 643.07 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 155239317
• Molecular Formula: C31H30ClF3N6O4
• Molecular Weight: 643.07 g/mol
• Exact Mass: 642.20
• IUPAC Name: (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
• SMILES: CC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@@H]2C[C@@H](O)C(=O)N2c2nccc(C#N)n2)c2cccc(F)c2)C=CC=CC1Cl
• InChI: InChI=1S/C31H30ClF3N6O4/c1-30(11-3-2-7-24(30)32)25(26(43)38-19-8-12-31(34,35)13-9-19)40(21-6-4-5-18(33)15-21)27(44)22-16-23(42)28(45)41(22)29-37-14-10-20(17-36)39-29/h2-7,10-11,14-15,19,22-25,42H,8-9,12-13,16H2,1H3,(H,38,43)/t22-,23+,24?,25+,30?/m0/s1
• InChIKey: JOIOJBFGLJZSTJ-ZUBCKXTCSA-N
• XLogP: 3.79
• TPSA: 139.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.07
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-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 (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (CID 155239317) is (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-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 (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-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 (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide is CC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@@H]2C[C@@H](O)C(=O)N2c2nccc(C#N)n2)c2cccc(F)c2)C=CC=CC1Cl.

What is the InChIKey of (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?

The InChIKey is JOIOJBFGLJZSTJ-ZUBCKXTCSA-N. The full InChI is InChI=1S/C31H30ClF3N6O4/c1-30(11-3-2-7-24(30)32)25(26(43)38-19-8-12-31(34,35)13-9-19)40(21-6-4-5-18(33)15-21)27(44)22-16-23(42)28(45)41(22)29-37-14-10-20(17-36)39-29/h2-7,10-11,14-15,19,22-25,42H,8-9,12-13,16H2,1H3,(H,38,43)/t22-,23+,24?,25+,30?/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-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 643.07 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-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 155239317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).