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

C20H19ClF3N7O3 — CID 155636998

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

N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 155636998) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride
• PubChem CID: 155636998
• Molecular Formula: C20H19ClF3N7O3
• Molecular Weight: 497.87 g/mol
• Exact Mass: 497.12
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride
• SMILES: Cl.N#Cc1cc(NC(=O)C2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F
• InChI: InChI=1S/C20H18F3N7O3.ClH/c21-14-2-1-13(5-12(14)6-24)26-16(31)11-3-4-30(8-11)18(33)17(32)27-19(9-20(22,23)10-19)15-7-25-29-28-15;/h1-2,5,7,11H,3-4,8-10H2,(H,26,31)(H,27,32)(H,25,28,29);1H
• InChIKey: VIUWGEGYNTYUHJ-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 143.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.87
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride (CID 155636998) is N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride.

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

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.N#Cc1cc(NC(=O)C2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F.

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

The InChIKey is VIUWGEGYNTYUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O3.ClH/c21-14-2-1-13(5-12(14)6-24)26-16(31)11-3-4-30(8-11)18(33)17(32)27-19(9-20(22,23)10-19)15-7-25-29-28-15;/h1-2,5,7,11H,3-4,8-10H2,(H,26,31)(H,27,32)(H,25,28,29);1H.

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

N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 497.87 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 155636998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).