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

C21H15ClF3N7O3 — CID 155082286

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

N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 155082286) has the molecular formula C21H15ClF3N7O3 and a molecular weight of 505.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 155082286
• Molecular Formula: C21H15ClF3N7O3
• Molecular Weight: 505.84 g/mol
• Exact Mass: 505.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c(C#N)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H15ClF3N7O3/c1-32-7-12(11(5-26)16(32)18(34)28-10-2-3-14(23)13(22)4-10)17(33)19(35)29-20(8-21(24,25)9-20)15-6-27-31-30-15/h2-4,6-7H,8-9H2,1H3,(H,28,34)(H,29,35)(H,27,30,31)
• InChIKey: WUWAQTZWUHWDFK-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.84
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (CID 155082286) is N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c(C#N)c1C(=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is WUWAQTZWUHWDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O3/c1-32-7-12(11(5-26)16(32)18(34)28-10-2-3-14(23)13(22)4-10)17(33)19(35)29-20(8-21(24,25)9-20)15-6-27-31-30-15/h2-4,6-7H,8-9H2,1H3,(H,28,34)(H,29,35)(H,27,30,31).

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

N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 505.84 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).