1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C26H24F4N8O2 — CID 118640457

IUPAC1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4ccc(F)cc4C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O2/c1-31-25(40)22-15-38(37-35-22)11-3-2-4-18-6-8-23(36-34-18)33-24(39)14-19-12-16(9-10-32-19)20-7-5-17(27)13-21(20)26(28,29)30/h5-10,12-13,15H,2-4,11,14H2,1H3,(H,31,40)(H,33,36,39)
InChIKeyVVSSDYHHYAGWIZ-UHFFFAOYSA-N
MW556.52 g/mol
LogP3.85
Rot. Bonds10

About 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640457) has the molecular formula C26H24F4N8O2 and a molecular weight of 556.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640457
Molecular FormulaC26H24F4N8O2
Molecular Weight556.52 g/mol
Exact Mass556.20
IUPAC Name1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4ccc(F)cc4C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O2/c1-31-25(40)22-15-38(37-35-22)11-3-2-4-18-6-8-23(36-34-18)33-24(39)14-19-12-16(9-10-32-19)20-7-5-17(27)13-21(20)26(28,29)30/h5-10,12-13,15H,2-4,11,14H2,1H3,(H,31,40)(H,33,36,39)
InChIKeyVVSSDYHHYAGWIZ-UHFFFAOYSA-N
XLogP3.85
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10344025, Example 255
CID 118627264
6-[4-(2-TRIFLUOROMETHYLBENZOYL)PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXYLIC Acid (PYRIDIN-2-YL-METHYL)AMIDE
CID 16036095
N-[2-(1H-imidazol-5-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25191212
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridazin-3-yl)benzamide
CID 50899554
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyrazin-2-yl)benzamide
CID 52946747
5-(4-Fluorophenyl)-1-methyl-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 69692723
US9586948, Example 18
CID 117872469
US10344025, Example 192
CID 118626789
US10344025, Example 259
CID 118626790
US10344025, Example 268
CID 118627417
US10344025, Example 5
CID 118640263
US10344025, Example 541
CID 118640479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640457) is 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4ccc(F)cc4C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is VVSSDYHHYAGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O2/c1-31-25(40)22-15-38(37-35-22)11-3-2-4-18-6-8-23(36-34-18)33-24(39)14-19-12-16(9-10-32-19)20-7-5-17(27)13-21(20)26(28,29)30/h5-10,12-13,15H,2-4,11,14H2,1H3,(H,31,40)(H,33,36,39).
What are the key properties of 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).