(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide

C28H24ClF3N4O3 — CID 90469108

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 90469108) has the molecular formula C28H24ClF3N4O3 and a molecular weight of 556.97 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 90469108
• Molecular Formula: C28H24ClF3N4O3
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.15
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccc(F)c1
• InChI: InChI=1S/C28H24ClF3N4O3/c29-21-9-2-1-8-20(21)25(26(38)34-18-15-28(31,32)16-18)35(19-7-5-6-17(30)14-19)27(39)22-11-12-24(37)36(22)23-10-3-4-13-33-23/h1-10,13-14,18,22,25H,11-12,15-16H2,(H,34,38)/t22-,25-/m0/s1
• InChIKey: BNMZIPHBCZHHSG-DHLKQENFSA-N
• XLogP: 5.06
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide (CID 90469108) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide is O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccc(F)c1.

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

The InChIKey is BNMZIPHBCZHHSG-DHLKQENFSA-N. The full InChI is InChI=1S/C28H24ClF3N4O3/c29-21-9-2-1-8-20(21)25(26(38)34-18-15-28(31,32)16-18)35(19-7-5-6-17(30)14-19)27(39)22-11-12-24(37)36(22)23-10-3-4-13-33-23/h1-10,13-14,18,22,25H,11-12,15-16H2,(H,34,38)/t22-,25-/m0/s1.

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90469108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).