N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C25H26N8O2 — CID 118640476

IUPACN-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(-c4ccccn4)c3)nn2)nn1
InChIInChI=1S/C25H26N8O2/c1-26-25(35)22-17-33(32-30-22)14-5-3-9-20-11-12-23(31-29-20)28-24(34)16-18-7-6-8-19(15-18)21-10-2-4-13-27-21/h2,4,6-8,10-13,15,17H,3,5,9,14,16H2,1H3,(H,26,35)(H,28,31,34)
InChIKeyURQQPXFQYYMWBF-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.69
Rot. Bonds10

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

N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640476) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640476
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC NameN-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(-c4ccccn4)c3)nn2)nn1
InChIInChI=1S/C25H26N8O2/c1-26-25(35)22-17-33(32-30-22)14-5-3-9-20-11-12-23(31-29-20)28-24(34)16-18-7-6-8-19(15-18)21-10-2-4-13-27-21/h2,4,6-8,10-13,15,17H,3,5,9,14,16H2,1H3,(H,26,35)(H,28,31,34)
InChIKeyURQQPXFQYYMWBF-UHFFFAOYSA-N
XLogP2.69
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640476) is N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(-c4ccccn4)c3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is URQQPXFQYYMWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-26-25(35)22-17-33(32-30-22)14-5-3-9-20-11-12-23(31-29-20)28-24(34)16-18-7-6-8-19(15-18)21-10-2-4-13-27-21/h2,4,6-8,10-13,15,17H,3,5,9,14,16H2,1H3,(H,26,35)(H,28,31,34).
What are the key properties of N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).