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

C24H28F3N7O4 — CID 118646694

IUPACN-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H28F3N7O4/c1-23(2,37)15-28-22(36)19-14-34(33-31-19)11-4-3-7-17-9-10-20(32-30-17)29-21(35)13-16-6-5-8-18(12-16)38-24(25,26)27/h5-6,8-10,12,14,37H,3-4,7,11,13,15H2,1-2H3,(H,28,36)(H,29,32,35)
InChIKeyYXTSYVYFHNMGMP-UHFFFAOYSA-N
MW535.53 g/mol
LogP2.67
Rot. Bonds12

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

N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118646694) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118646694
Molecular FormulaC24H28F3N7O4
Molecular Weight535.53 g/mol
Exact Mass535.22
IUPAC NameN-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H28F3N7O4/c1-23(2,37)15-28-22(36)19-14-34(33-31-19)11-4-3-7-17-9-10-20(32-30-17)29-21(35)13-16-6-5-8-18(12-16)38-24(25,26)27/h5-6,8-10,12,14,37H,3-4,7,11,13,15H2,1-2H3,(H,28,36)(H,29,32,35)
InChIKeyYXTSYVYFHNMGMP-UHFFFAOYSA-N
XLogP2.67
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
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 N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118646694) is N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CC(C)(O)CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is YXTSYVYFHNMGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4/c1-23(2,37)15-28-22(36)19-14-34(33-31-19)11-4-3-7-17-9-10-20(32-30-17)29-21(35)13-16-6-5-8-18(12-16)38-24(25,26)27/h5-6,8-10,12,14,37H,3-4,7,11,13,15H2,1-2H3,(H,28,36)(H,29,32,35).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).