1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C23H25IN8O — CID 118620727

About 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118620727) has the molecular formula C23H25IN8O and a molecular weight of 556.41 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 118620727
• Molecular Formula: C23H25IN8O
• Molecular Weight: 556.41 g/mol
• Exact Mass: 556.12
• IUPAC Name: 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(I)c(C5CC5)[nH]c4nn3)nn2)cn1
• InChI: InChI=1S/C23H25IN8O/c1-14-5-6-15(11-25-14)12-26-23(33)19-13-32(31-29-19)9-3-2-4-17-10-18-20(24)21(16-7-8-16)27-22(18)30-28-17/h5-6,10-11,13,16H,2-4,7-9,12H2,1H3,(H,26,33)(H,27,30)
• InChIKey: BARBBECEWZIHDD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 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) is 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(I)c(C5CC5)[nH]c4nn3)nn2)cn1.

What is the InChIKey of 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is BARBBECEWZIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN8O/c1-14-5-6-15(11-25-14)12-26-23(33)19-13-32(31-29-19)9-3-2-4-17-10-18-20(24)21(16-7-8-16)27-22(18)30-28-17/h5-6,10-11,13,16H,2-4,7-9,12H2,1H3,(H,26,33)(H,27,30).

What are the key properties of 1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?

1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 556.41 g/mol, XLogP of 3.69, 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-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).