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

C27H23ClF3N5O3 — CID 90469512

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridazin-3-ylpyrrolidine-2-carboxamide (PubChem CID 90469512) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 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-pyridazin-3-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-pyridazin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 90469512
• Molecular Formula: C27H23ClF3N5O3
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridazin-3-ylpyrrolidine-2-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cccnn1)c1cccc(F)c1
• InChI: InChI=1S/C27H23ClF3N5O3/c28-20-8-2-1-7-19(20)24(25(38)33-17-14-27(30,31)15-17)35(18-6-3-5-16(29)13-18)26(39)21-10-11-23(37)36(21)22-9-4-12-32-34-22/h1-9,12-13,17,21,24H,10-11,14-15H2,(H,33,38)/t21-,24-/m0/s1
• InChIKey: KWWZFTAZLOKGRW-URXFXBBRSA-N
• XLogP: 4.45
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-pyridazin-3-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-pyridazin-3-ylpyrrolidine-2-carboxamide (CID 90469512) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridazin-3-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-pyridazin-3-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-pyridazin-3-ylpyrrolidine-2-carboxamide is O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cccnn1)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-pyridazin-3-ylpyrrolidine-2-carboxamide?

The InChIKey is KWWZFTAZLOKGRW-URXFXBBRSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c28-20-8-2-1-7-19(20)24(25(38)33-17-14-27(30,31)15-17)35(18-6-3-5-16(29)13-18)26(39)21-10-11-23(37)36(21)22-9-4-12-32-34-22/h1-9,12-13,17,21,24H,10-11,14-15H2,(H,33,38)/t21-,24-/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-pyridazin-3-ylpyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridazin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 4.45, 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-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridazin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90469512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).