1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C24H26F4N8O3 — CID 118622084

IUPAC1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(CC1CCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1
InChIInChI=1S/C24H26F4N8O3/c25-17(5-7-36-22(38)10-19(12-31-36)32-21(37)8-15-2-1-3-15)13-35-14-20(33-34-35)23(39)30-11-18-9-16(4-6-29-18)24(26,27)28/h4,6,9-10,12,14-15,17H,1-3,5,7-8,11,13H2,(H,30,39)(H,32,37)
InChIKeyCJXLGVHMDQJUGT-UHFFFAOYSA-N
MW550.52 g/mol
LogP2.74
Rot. Bonds11

About 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622084) has the molecular formula C24H26F4N8O3 and a molecular weight of 550.52 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118622084
Molecular FormulaC24H26F4N8O3
Molecular Weight550.52 g/mol
Exact Mass550.21
IUPAC Name1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(CC1CCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1
InChIInChI=1S/C24H26F4N8O3/c25-17(5-7-36-22(38)10-19(12-31-36)32-21(37)8-15-2-1-3-15)13-35-14-20(33-34-35)23(39)30-11-18-9-16(4-6-29-18)24(26,27)28/h4,6,9-10,12,14-15,17H,1-3,5,7-8,11,13H2,(H,30,39)(H,32,37)
InChIKeyCJXLGVHMDQJUGT-UHFFFAOYSA-N
XLogP2.74
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622084) is 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(CC1CCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1.
What is the InChIKey of 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is CJXLGVHMDQJUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N8O3/c25-17(5-7-36-22(38)10-19(12-31-36)32-21(37)8-15-2-1-3-15)13-35-14-20(33-34-35)23(39)30-11-18-9-16(4-6-29-18)24(26,27)28/h4,6,9-10,12,14-15,17H,1-3,5,7-8,11,13H2,(H,30,39)(H,32,37).
What are the key properties of 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).