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

C25H30N8O2 — CID 118620806

IUPAC1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESCC(C)(O)c1ccnc(CNC(=O)c2cn(CCCCc3cc4cc(C5CC5)[nH]c4nn3)nn2)c1
InChIInChI=1S/C25H30N8O2/c1-25(2,35)18-8-9-26-20(13-18)14-27-24(34)22-15-33(32-30-22)10-4-3-5-19-11-17-12-21(16-6-7-16)28-23(17)31-29-19/h8-9,11-13,15-16,35H,3-7,10,14H2,1-2H3,(H,27,34)(H,28,31)
InChIKeyMTOOJQPSJVGTQE-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.00
Rot. Bonds10

About 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

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 (PubChem CID 118620806) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118620806
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-[4-(6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESCC(C)(O)c1ccnc(CNC(=O)c2cn(CCCCc3cc4cc(C5CC5)[nH]c4nn3)nn2)c1
InChIInChI=1S/C25H30N8O2/c1-25(2,35)18-8-9-26-20(13-18)14-27-24(34)22-15-33(32-30-22)10-4-3-5-19-11-17-12-21(16-6-7-16)28-23(17)31-29-19/h8-9,11-13,15-16,35H,3-7,10,14H2,1-2H3,(H,27,34)(H,28,31)
InChIKeyMTOOJQPSJVGTQE-UHFFFAOYSA-N
XLogP3.00
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ccnc(CNC(=O)c2cn(CCCCc3cc4cc(C5CC5)[nH]c4nn3)nn2)c1.
What is the InChIKey of 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?
The InChIKey is MTOOJQPSJVGTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-25(2,35)18-8-9-26-20(13-18)14-27-24(34)22-15-33(32-30-22)10-4-3-5-19-11-17-12-21(16-6-7-16)28-23(17)31-29-19/h8-9,11-13,15-16,35H,3-7,10,14H2,1-2H3,(H,27,34)(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 474.57 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).