(3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

C26H29F3N4O4S — CID 130470320

About (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 130470320) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 130470320
• Molecular Formula: C26H29F3N4O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.19
• IUPAC Name: (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
• SMILES: Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1
• InChI: InChI=1S/C26H29F3N4O4S/c1-17-5-2-3-8-22(17)23(24(34)30-20-14-26(28,29)15-20)33(21-7-4-6-19(27)13-21)25(35)18-9-10-32(16-18)38(36,37)31-11-12-31/h2-8,13,18,20,23H,9-12,14-16H2,1H3,(H,30,34)/t18-,23?/m0/s1
• InChIKey: CQJWZFJKEUZGCF-XNUZUHMRSA-N
• XLogP: 3.00
• TPSA: 89.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (CID 130470320) is (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@H]1CCN(S(=O)(=O)N2CC2)C1)c1cccc(F)c1.

What is the InChIKey of (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is CQJWZFJKEUZGCF-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-17-5-2-3-8-22(17)23(24(34)30-20-14-26(28,29)15-20)33(21-7-4-6-19(27)13-21)25(35)18-9-10-32(16-18)38(36,37)31-11-12-31/h2-8,13,18,20,23H,9-12,14-16H2,1H3,(H,30,34)/t18-,23?/m0/s1.

What are the key properties of (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

(3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 130470320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).