1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

C22H24N8O — CID 118621018

IUPAC1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1cn(CCCCc2cc3cc(C4CC4)[nH]c3nn2)nn1
InChIInChI=1S/C22H24N8O/c31-22(24-13-15-6-8-23-9-7-15)20-14-30(29-27-20)10-2-1-3-18-11-17-12-19(16-4-5-16)25-21(17)28-26-18/h6-9,11-12,14,16H,1-5,10,13H2,(H,24,31)(H,25,28)
InChIKeyGIBIKKBWJFKMGG-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.77
Rot. Bonds9

About 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 118621018) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID118621018
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1cn(CCCCc2cc3cc(C4CC4)[nH]c3nn2)nn1
InChIInChI=1S/C22H24N8O/c31-22(24-13-15-6-8-23-9-7-15)20-14-30(29-27-20)10-2-1-3-18-11-17-12-19(16-4-5-16)25-21(17)28-26-18/h6-9,11-12,14,16H,1-5,10,13H2,(H,24,31)(H,25,28)
InChIKeyGIBIKKBWJFKMGG-UHFFFAOYSA-N
XLogP2.77
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118620806
1-[4-[6-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(fluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118642456
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118621035
1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118620743
1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620727
1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(2-methoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 157170216
1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118621037
N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118620879
1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620800
N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118620796
1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 158510346
1-[4-[6-cyclopropyl-5-(2,4-dimethoxypyrimidin-5-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620792

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 118621018) is 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccncc1)c1cn(CCCCc2cc3cc(C4CC4)[nH]c3nn2)nn1.
What is the InChIKey of 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is GIBIKKBWJFKMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c31-22(24-13-15-6-8-23-9-7-15)20-14-30(29-27-20)10-2-1-3-18-11-17-12-19(16-4-5-16)25-21(17)28-26-18/h6-9,11-12,14,16H,1-5,10,13H2,(H,24,31)(H,25,28).
What are the key properties of 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118621018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).