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

C19H22N8O2 — CID 118640479

IUPACN-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1
InChIInChI=1S/C19H22N8O2/c1-20-19(29)16-13-27(26-24-16)10-3-2-6-15-7-8-17(25-23-15)22-18(28)11-14-5-4-9-21-12-14/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3,(H,20,29)(H,22,25,28)
InChIKeyZGGUVIIDNDQUKL-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.03
Rot. Bonds9

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

N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640479) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640479
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1
InChIInChI=1S/C19H22N8O2/c1-20-19(29)16-13-27(26-24-16)10-3-2-6-15-7-8-17(25-23-15)22-18(28)11-14-5-4-9-21-12-14/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3,(H,20,29)(H,22,25,28)
InChIKeyZGGUVIIDNDQUKL-UHFFFAOYSA-N
XLogP1.03
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.03
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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Related Compounds

6-cyclopropyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 54761644
6-Cyclopropyl-3-(pyridin-3-ylamino)-pyrazine-2-carboxylic acid (1-methyl-5-methylcarbamoyl-1H-pyrazol-4-yl)-amide
CID 58548332
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 58081260
US10774086, Example 2
CID 134551579
6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454245
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (1-methyl-1H-pyrazol-3-yl)-amide
CID 11709781
1-methyl-4-N-[(5-methyl-2-pyridinyl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469620
6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 123148458
ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate
CID 86766696
Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11405070

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640479) is N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is ZGGUVIIDNDQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-20-19(29)16-13-27(26-24-16)10-3-2-6-15-7-8-17(25-23-15)22-18(28)11-14-5-4-9-21-12-14/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3,(H,20,29)(H,22,25,28).
What are the key properties of N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 1.03, 9 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-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).