1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C23H28N8O3 — CID 118626788

IUPAC1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
InChIInChI=1S/C23H28N8O3/c1-24-23(33)20-15-31(30-28-20)12-3-2-5-16-8-9-21(29-27-16)26-22(32)14-17-13-19(10-11-25-17)34-18-6-4-7-18/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,24,33)(H,26,29,32)
InChIKeyPESAWHFVOHIWKH-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.96
Rot. Bonds11

About 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118626788) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118626788
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
InChIInChI=1S/C23H28N8O3/c1-24-23(33)20-15-31(30-28-20)12-3-2-5-16-8-9-21(29-27-16)26-22(32)14-17-13-19(10-11-25-17)34-18-6-4-7-18/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,24,33)(H,26,29,32)
InChIKeyPESAWHFVOHIWKH-UHFFFAOYSA-N
XLogP1.96
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 225
CID 118640350
US10344025, Example 529
CID 118640647
IPN60090 dihydrochloride
CID 129244299
US10344025, Example 252
CID 118626785
US10344025, Example 251
CID 118626796
US10344025, Example 262
CID 118627208
US10344025, Example 269
CID 118627224
US10344025, Example 245
CID 118627258
US10344025, Example 274
CID 118627338

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118626788) is 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is PESAWHFVOHIWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-24-23(33)20-15-31(30-28-20)12-3-2-5-16-8-9-21(29-27-16)26-22(32)14-17-13-19(10-11-25-17)34-18-6-4-7-18/h8-11,13,15,18H,2-7,12,14H2,1H3,(H,24,33)(H,26,29,32).
What are the key properties of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 1.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118626788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).