1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C18H18F4N8O — CID 118627415

IUPAC1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESNc1ccc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H18F4N8O/c19-12(1-2-13-3-4-16(23)28-26-13)9-30-10-15(27-29-30)17(31)25-8-14-7-11(5-6-24-14)18(20,21)22/h3-7,10,12H,1-2,8-9H2,(H2,23,28)(H,25,31)
InChIKeyUSYWFRITSXFIFT-UHFFFAOYSA-N
MW438.39 g/mol
LogP1.97
Rot. Bonds8

About 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118627415) has the molecular formula C18H18F4N8O and a molecular weight of 438.39 g/mol. Its IUPAC name is 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118627415
Molecular FormulaC18H18F4N8O
Molecular Weight438.39 g/mol
Exact Mass438.15
IUPAC Name1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESNc1ccc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H18F4N8O/c19-12(1-2-13-3-4-16(23)28-26-13)9-30-10-15(27-29-30)17(31)25-8-14-7-11(5-6-24-14)18(20,21)22/h3-7,10,12H,1-2,8-9H2,(H2,23,28)(H,25,31)
InChIKeyUSYWFRITSXFIFT-UHFFFAOYSA-N
XLogP1.97
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118640404
1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 148990259
1-[2-fluoro-4-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,2-dihydrotriazol-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 154982465
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118640392
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
CID 118640341
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
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118646439
1-[2-fluoro-4-[4-[(2-fluorophenoxy)methyl]-2-oxo-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622582
1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118638823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118627415) is 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is Nc1ccc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is USYWFRITSXFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O/c19-12(1-2-13-3-4-16(23)28-26-13)9-30-10-15(27-29-30)17(31)25-8-14-7-11(5-6-24-14)18(20,21)22/h3-7,10,12H,1-2,8-9H2,(H2,23,28)(H,25,31).
What are the key properties of 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 438.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118627415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).