(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

C32H30ClF3N6O3 — CID 147327985

About (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

(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 (PubChem CID 147327985) has the molecular formula C32H30ClF3N6O3 and a molecular weight of 639.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 147327985
• Molecular Formula: C32H30ClF3N6O3
• Molecular Weight: 639.08 g/mol
• Exact Mass: 638.20
• IUPAC Name: (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
• SMILES: CCc1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
• InChI: InChI=1S/C32H30ClF3N6O3/c1-2-19-15-20(34)17-23(16-19)41(30(45)26-7-8-27(43)42(26)31-38-14-11-22(18-37)40-31)28(24-5-3-4-6-25(24)33)29(44)39-21-9-12-32(35,36)13-10-21/h3-6,11,14-17,21,26,28H,2,7-10,12-13H2,1H3,(H,39,44)/t26-,28?/m0/s1
• InChIKey: DBCLBIHIFVDPRB-QODXOHEASA-N
• XLogP: 5.67
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCc1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1.

What is the InChIKey of (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?

The InChIKey is DBCLBIHIFVDPRB-QODXOHEASA-N. The full InChI is InChI=1S/C32H30ClF3N6O3/c1-2-19-15-20(34)17-23(16-19)41(30(45)26-7-8-27(43)42(26)31-38-14-11-22(18-37)40-31)28(24-5-3-4-6-25(24)33)29(44)39-21-9-12-32(35,36)13-10-21/h3-6,11,14-17,21,26,28H,2,7-10,12-13H2,1H3,(H,39,44)/t26-,28?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 639.08 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 147327985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).