(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide

C30H31ClF3N5O3 — CID 166798468

About (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 166798468) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 166798468
• Molecular Formula: C30H31ClF3N5O3
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide
• SMILES: CC1C=CC=C(Cl)C1[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCC(=O)N1c1cnccn1)c1cccc(F)c1
• InChI: InChI=1S/C30H31ClF3N5O3/c1-18-4-2-7-22(31)26(18)27(28(41)37-20-10-12-30(33,34)13-11-20)38(21-6-3-5-19(32)16-21)29(42)23-8-9-25(40)39(23)24-17-35-14-15-36-24/h2-7,14-18,20,23,26-27H,8-13H2,1H3,(H,37,41)/t18?,23-,26?,27-/m0/s1
• InChIKey: OGEQEBUGISTSKI-UBHJIJACSA-N
• XLogP: 5.15
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 166798468) is (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-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-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide is CC1C=CC=C(Cl)C1[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCC(=O)N1c1cnccn1)c1cccc(F)c1.

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

The InChIKey is OGEQEBUGISTSKI-UBHJIJACSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-18-4-2-7-22(31)26(18)27(28(41)37-20-10-12-30(33,34)13-11-20)38(21-6-3-5-19(32)16-21)29(42)23-8-9-25(40)39(23)24-17-35-14-15-36-24/h2-7,14-18,20,23,26-27H,8-13H2,1H3,(H,37,41)/t18?,23-,26?,27-/m0/s1.

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

(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 602.06 g/mol, XLogP of 5.15, 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-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166798468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).