N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide

C22H19F4N7O3 — CID 154685515

About N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide (PubChem CID 154685515) has the molecular formula C22H19F4N7O3 and a molecular weight of 505.43 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
• PubChem CID: 154685515
• Molecular Formula: C22H19F4N7O3
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC(CC(F)(F)F)c2cn[nH]n2)c(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C22H19F4N7O3/c1-10-17(19(34)21(36)30-15(7-22(24,25)26)16-9-28-32-31-16)11(2)33(3)18(10)20(35)29-13-4-5-14(23)12(6-13)8-27/h4-6,9,15H,7H2,1-3H3,(H,29,35)(H,30,36)(H,28,31,32)
• InChIKey: QUWWPSJDSLWKFU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	3.02
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-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide (CID 154685515) is N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC(CC(F)(F)F)c2cn[nH]n2)c(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The InChIKey is QUWWPSJDSLWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O3/c1-10-17(19(34)21(36)30-15(7-22(24,25)26)16-9-28-32-31-16)11(2)33(3)18(10)20(35)29-13-4-5-14(23)12(6-13)8-27/h4-6,9,15H,7H2,1-3H3,(H,29,35)(H,30,36)(H,28,31,32).

What are the key properties of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 154685515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).