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

C29H27ClF3N5O3 — CID 137424076

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

(2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 137424076) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 137424076
• Molecular Formula: C29H27ClF3N5O3
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.18
• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCC(F)(F)CC1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cnccn1)c1cccc(F)c1
• InChI: InChI=1S/C29H27ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-10-12-29(32,33)13-11-19)37(20-5-3-4-18(31)16-20)28(41)23-8-9-25(39)38(23)24-17-34-14-15-35-24/h1-7,14-17,19,23,26H,8-13H2,(H,36,40)/t23-,26?/m0/s1
• InChIKey: LZIRTPPXKUUODZ-ZZHFZYNASA-N
• XLogP: 5.23
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• 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	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 137424076) is (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide is O=C(NC1CCC(F)(F)CC1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cnccn1)c1cccc(F)c1.

What is the InChIKey of (2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide?

The InChIKey is LZIRTPPXKUUODZ-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-10-12-29(32,33)13-11-19)37(20-5-3-4-18(31)16-20)28(41)23-8-9-25(39)38(23)24-17-34-14-15-35-24/h1-7,14-17,19,23,26H,8-13H2,(H,36,40)/t23-,26?/m0/s1.

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

(2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-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-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137424076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).