2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

C27H20ClF4N5O4 — CID 140612741

About 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 140612741) has the molecular formula C27H20ClF4N5O4 and a molecular weight of 589.93 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 140612741
• Molecular Formula: C27H20ClF4N5O4
• Molecular Weight: 589.93 g/mol
• Exact Mass: 589.11
• IUPAC Name: 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1cnc(N2C(=O)CCC2(C(=O)Nc2cc(F)cc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)o1
• InChI: InChI=1S/C27H20ClF4N5O4/c28-20-4-2-1-3-19(20)22(23(39)35-17-10-26(31,32)11-17)27(24(40)36-16-8-14(29)7-15(30)9-16)6-5-21(38)37(27)25-34-13-18(12-33)41-25/h1-4,7-9,13,17,22H,5-6,10-11H2,(H,35,39)(H,36,40)/t22-,27?/m1/s1
• InChIKey: GMZUOAFHVJHVTA-XVPAFAEQSA-N
• XLogP: 4.68
• TPSA: 128.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.93
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 140612741) is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1cnc(N2C(=O)CCC2(C(=O)Nc2cc(F)cc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)o1.

What is the InChIKey of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is GMZUOAFHVJHVTA-XVPAFAEQSA-N. The full InChI is InChI=1S/C27H20ClF4N5O4/c28-20-4-2-1-3-19(20)22(23(39)35-17-10-26(31,32)11-17)27(24(40)36-16-8-14(29)7-15(30)9-16)6-5-21(38)37(27)25-34-13-18(12-33)41-25/h1-4,7-9,13,17,22H,5-6,10-11H2,(H,35,39)(H,36,40)/t22-,27?/m1/s1.

What are the key properties of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?

2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 589.93 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(5-cyano-1,3-oxazol-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140612741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).