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

C29H27ClF3N5O3 — CID 140612749

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

2-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 140612749) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is 2-[(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: 2-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 140612749
• Molecular Formula: C29H27ClF3N5O3
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCC(F)(F)CC1)[C@@H](c1ccccc1Cl)C1(C(=O)Nc2cccc(F)c2)CCC(=O)N1c1ncccn1
• InChI: InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)24(25(40)36-19-9-12-28(32,33)13-10-19)29(26(41)37-20-6-3-5-18(31)17-20)14-11-23(39)38(29)27-34-15-4-16-35-27/h1-8,15-17,19,24H,9-14H2,(H,36,40)(H,37,41)/t24-,29?/m1/s1
• InChIKey: JHXAGOKOOHHYSB-OEXUWWALSA-N
• XLogP: 5.25
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(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 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) is 2-[(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 2-[(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 2-[(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)C1(C(=O)Nc2cccc(F)c2)CCC(=O)N1c1ncccn1.

What is the InChIKey of 2-[(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 JHXAGOKOOHHYSB-OEXUWWALSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)24(25(40)36-19-9-12-28(32,33)13-10-19)29(26(41)37-20-6-3-5-18(31)17-20)14-11-23(39)38(29)27-34-15-4-16-35-27/h1-8,15-17,19,24H,9-14H2,(H,36,40)(H,37,41)/t24-,29?/m1/s1.

What are the key properties of 2-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?

2-[(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 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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 140612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).