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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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 255
CID 118627264
Glutaminase-IN-1
CID 137319720
N-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]nicotinamide
CID 2810251
US10344025, Example 192
CID 118626789
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 157
CID 118640266
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647

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).