1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C20H22FN7O2 — CID 118640594

IUPAC1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3ccccc3)nn2)nn1
InChIInChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29)
InChIKeyUJFJCBOEFPHXIT-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.58
Rot. Bonds9

About 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640594) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640594
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3ccccc3)nn2)nn1
InChIInChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29)
InChIKeyUJFJCBOEFPHXIT-UHFFFAOYSA-N
XLogP1.58
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 162701159
1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118653243
1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118626796
1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646632
N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118640474
1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 148990259
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride
CID 129244479
1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 146526975
1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 154982337
N-(6-ethylpyridazin-3-yl)-2-phenylacetamide
CID 123748541
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640594) is 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3ccccc3)nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is UJFJCBOEFPHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-22-20(30)17-13-28(27-25-17)12-15(21)7-8-16-9-10-18(26-24-16)23-19(29)11-14-5-3-2-4-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,22,30)(H,23,26,29).
What are the key properties of 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).