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

IUPAC1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(Cn3ccccc3=O)cc2=O)nn1
InChIInChI=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)
InChIKeyURPJCQAGTKIABK-UHFFFAOYSA-N
MW545.50 g/mol
LogP2.42
Rot. Bonds10

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 Name1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118622486
Molecular FormulaC25H23F4N7O3
Molecular Weight545.50 g/mol
Exact Mass545.18
IUPAC Name1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CC(F)CCn2ccc(Cn3ccccc3=O)cc2=O)nn1
InChIInChI=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)
InChIKeyURPJCQAGTKIABK-UHFFFAOYSA-N
XLogP2.42
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).