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

C26H24F4N8O3 — CID 118640460

IUPAC1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4F)ccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c1-31-25(40)20-15-38(37-35-20)12-3-2-5-17-8-9-22(36-34-17)33-23(39)14-18-13-16(10-11-32-18)19-6-4-7-21(24(19)27)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,31,40)(H,33,36,39)
InChIKeyUMLQJBCMUAKXRW-UHFFFAOYSA-N
MW572.52 g/mol
LogP3.73
Rot. Bonds11

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

1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640460) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640460
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4F)ccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c1-31-25(40)20-15-38(37-35-20)12-3-2-5-17-8-9-22(36-34-17)33-23(39)14-18-13-16(10-11-32-18)19-6-4-7-21(24(19)27)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,31,40)(H,33,36,39)
InChIKeyUMLQJBCMUAKXRW-UHFFFAOYSA-N
XLogP3.73
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640460) is 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4F)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is UMLQJBCMUAKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c1-31-25(40)20-15-38(37-35-20)12-3-2-5-17-8-9-22(36-34-17)33-23(39)14-18-13-16(10-11-32-18)19-6-4-7-21(24(19)27)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14H2,1H3,(H,31,40)(H,33,36,39).
What are the key properties of 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).