1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C26H28F5N7O3 — CID 118622281

IUPAC1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)c(=O)c1F
InChIInChI=1S/C26H28F5N7O3/c27-18(7-9-37-10-8-20(23(28)25(37)41)34-22(39)11-16-3-1-2-4-16)14-38-15-21(35-36-38)24(40)33-13-19-6-5-17(12-32-19)26(29,30)31/h5-6,8,10,12,15-16,18H,1-4,7,9,11,13-14H2,(H,33,40)(H,34,39)
InChIKeyCVNZHBNUMLPIPY-UHFFFAOYSA-N
MW581.55 g/mol
LogP3.87
Rot. Bonds11

About 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622281) has the molecular formula C26H28F5N7O3 and a molecular weight of 581.55 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118622281
Molecular FormulaC26H28F5N7O3
Molecular Weight581.55 g/mol
Exact Mass581.22
IUPAC Name1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)c(=O)c1F
InChIInChI=1S/C26H28F5N7O3/c27-18(7-9-37-10-8-20(23(28)25(37)41)34-22(39)11-16-3-1-2-4-16)14-38-15-21(35-36-38)24(40)33-13-19-6-5-17(12-32-19)26(29,30)31/h5-6,8,10,12,15-16,18H,1-4,7,9,11,13-14H2,(H,33,40)(H,34,39)
InChIKeyCVNZHBNUMLPIPY-UHFFFAOYSA-N
XLogP3.87
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622281) is 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)c(=O)c1F.
What is the InChIKey of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is CVNZHBNUMLPIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N7O3/c27-18(7-9-37-10-8-20(23(28)25(37)41)34-22(39)11-16-3-1-2-4-16)14-38-15-21(35-36-38)24(40)33-13-19-6-5-17(12-32-19)26(29,30)31/h5-6,8,10,12,15-16,18H,1-4,7,9,11,13-14H2,(H,33,40)(H,34,39).
What are the key properties of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 581.55 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).