(3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

C19H18ClF3N6O3 — CID 155268769

About (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (PubChem CID 155268769) has the molecular formula C19H18ClF3N6O3 and a molecular weight of 470.84 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
• PubChem CID: 155268769
• Molecular Formula: C19H18ClF3N6O3
• Molecular Weight: 470.84 g/mol
• Exact Mass: 470.11
• IUPAC Name: (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1
• InChI: InChI=1S/C19H18ClF3N6O3/c20-12-5-11(1-2-13(12)21)25-15(30)10-3-4-29(7-10)17(32)16(31)26-18(8-19(22,23)9-18)14-6-24-28-27-14/h1-2,5-6,10H,3-4,7-9H2,(H,25,30)(H,26,31)(H,24,27,28)/t10-/m0/s1
• InChIKey: ATJCZTXQVVBHSE-JTQLQIEISA-N
• XLogP: 1.83
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.84
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (CID 155268769) is (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is O=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1.

What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?

The InChIKey is ATJCZTXQVVBHSE-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClF3N6O3/c20-12-5-11(1-2-13(12)21)25-15(30)10-3-4-29(7-10)17(32)16(31)26-18(8-19(22,23)9-18)14-6-24-28-27-14/h1-2,5-6,10H,3-4,7-9H2,(H,25,30)(H,26,31)(H,24,27,28)/t10-/m0/s1.

What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?

(3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide has a molecular weight of 470.84 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).