1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid

C18H23FN6O4 — CID 118622464

IUPAC1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
SMILESO=C(CC1CCCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)O)nn2)c(=O)c1
InChIInChI=1S/C18H23FN6O4/c19-13(10-24-11-15(18(28)29)22-23-24)5-6-25-17(27)8-14(9-20-25)21-16(26)7-12-3-1-2-4-12/h8-9,11-13H,1-7,10H2,(H,21,26)(H,28,29)
InChIKeyIXSSNGPHMGEWQS-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.48
Rot. Bonds9

About 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid

1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid (PubChem CID 118622464) has the molecular formula C18H23FN6O4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
PubChem CID118622464
Molecular FormulaC18H23FN6O4
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
SMILESO=C(CC1CCCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)O)nn2)c(=O)c1
InChIInChI=1S/C18H23FN6O4/c19-13(10-24-11-15(18(28)29)22-23-24)5-6-25-17(27)8-14(9-20-25)21-16(26)7-12-3-1-2-4-12/h8-9,11-13H,1-7,10H2,(H,21,26)(H,28,29)
InChIKeyIXSSNGPHMGEWQS-UHFFFAOYSA-N
XLogP1.48
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[(2-cyclobutylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622084
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
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
CID 118622144
tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622342
1-(3-cyclopentyl-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103161001
1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 162574569
1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622134
2-[4-[(2-cyclohexylacetyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696628
2-(2-cyclohexylethyl)-5-(methylamino)pyridazin-3-one
CID 114193602
2-cyclopentyl-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 47341844
2-chloro-N-[1-[4-[4-(3,3-dimethylbutanoyl)triazol-1-yl]-2-fluorobutyl]triazol-4-yl]acetamide
CID 118656043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid (CID 118622464) is 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid is O=C(CC1CCCC1)Nc1cnn(CCC(F)Cn2cc(C(=O)O)nn2)c(=O)c1.
What is the InChIKey of 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
The InChIKey is IXSSNGPHMGEWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O4/c19-13(10-24-11-15(18(28)29)22-23-24)5-6-25-17(27)8-14(9-20-25)21-16(26)7-12-3-1-2-4-12/h8-9,11-13H,1-7,10H2,(H,21,26)(H,28,29).
What are the key properties of 1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid?
1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 1.48, 9 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]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid is sourced from PubChem (CID 118622464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).