N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C23H26F3N7O4 — CID 118641004

IUPACN-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H26F3N7O4/c1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26/h4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34)
InChIKeyUAACZELCAWEQFO-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.55
Rot. Bonds13

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

N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118641004) has the molecular formula C23H26F3N7O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118641004
Molecular FormulaC23H26F3N7O4
Molecular Weight521.50 g/mol
Exact Mass521.20
IUPAC NameN-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H26F3N7O4/c1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26/h4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34)
InChIKeyUAACZELCAWEQFO-UHFFFAOYSA-N
XLogP2.55
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 52.55
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

US10344025, Example 255
CID 118627264
Glutaminase-IN-1
CID 137319720
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884950
US10344025, Example 192
CID 118626789
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
US10344025, Example 528
CID 118646547
US10344025, Example 527
CID 118646689
US10344025, Example 549
CID 118646694

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118641004) is N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is UAACZELCAWEQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O4/c1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26/h4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34).
What are the key properties of N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 2.55, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118641004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).