2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C30H22ClF3N6O3 — CID 140612688

About 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 140612688) has the molecular formula C30H22ClF3N6O3 and a molecular weight of 606.99 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 140612688
• Molecular Formula: C30H22ClF3N6O3
• Molecular Weight: 606.99 g/mol
• Exact Mass: 606.14
• IUPAC Name: 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1cc(F)cc(NC(=O)C2([C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCC(=O)N2c2cc(C#N)ccn2)c1
• InChI: InChI=1S/C30H22ClF3N6O3/c31-23-4-2-1-3-22(23)26(27(42)38-21-13-29(33,34)14-21)30(28(43)39-20-10-18(16-36)9-19(32)12-20)7-5-25(41)40(30)24-11-17(15-35)6-8-37-24/h1-4,6,8-12,21,26H,5,7,13-14H2,(H,38,42)(H,39,43)/t26-,30?/m1/s1
• InChIKey: OXPMILYNPJNLOW-FIQOPJFZSA-N
• XLogP: 4.82
• TPSA: 138.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.99
LogP ≤ 5	4.82
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]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 140612688) is 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1cc(F)cc(NC(=O)C2([C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCC(=O)N2c2cc(C#N)ccn2)c1.

What is the InChIKey of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is OXPMILYNPJNLOW-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H22ClF3N6O3/c31-23-4-2-1-3-22(23)26(27(42)38-21-13-29(33,34)14-21)30(28(43)39-20-10-18(16-36)9-19(32)12-20)7-5-25(41)40(30)24-11-17(15-35)6-8-37-24/h1-4,6,8-12,21,26H,5,7,13-14H2,(H,38,42)(H,39,43)/t26-,30?/m1/s1.

What are the key properties of 2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

2-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 606.99 g/mol, XLogP of 4.82, 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]-N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).