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

C26H25F3N8O3 — CID 118626789

IUPACN-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38)
InChIKeyUHINPSCGZCGGOV-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.59
Rot. Bonds11

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

N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118626789) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118626789
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC NameN-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38)
InChIKeyUHINPSCGZCGGOV-UHFFFAOYSA-N
XLogP3.59
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.59
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 N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118626789) is N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is UHINPSCGZCGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38).
What are the key properties of N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118626789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).