1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C25H23F4N7O3 — CID 118622486

About 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622486) has the molecular formula C25H23F4N7O3 and a molecular weight of 545.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622486
• Molecular Formula: C25H23F4N7O3
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(Cn3ccccc3=O)cc2=O)nn1
• InChI: InChI=1S/C25H23F4N7O3/c26-19(6-10-34-9-5-17(11-23(34)38)14-35-8-2-1-3-22(35)37)15-36-16-21(32-33-36)24(39)31-13-20-12-18(4-7-30-20)25(27,28)29/h1-5,7-9,11-12,16,19H,6,10,13-15H2,(H,31,39)
• InChIKey: URPJCQAGTKIABK-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622486) is 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(Cn3ccccc3=O)cc2=O)nn1.

What is the InChIKey of 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is URPJCQAGTKIABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O3/c26-19(6-10-34-9-5-17(11-23(34)38)14-35-8-2-1-3-22(35)37)15-36-16-21(32-33-36)24(39)31-13-20-12-18(4-7-30-20)25(27,28)29/h1-5,7-9,11-12,16,19H,6,10,13-15H2,(H,31,39).

What are the key properties of 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).