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

C26H24F2N8O — CID 118621037

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

1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118621037) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[4-[6-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 118621037
• Molecular Formula: C26H24F2N8O
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5cc(F)cc(F)c5)[nH]c4nn3)nn2)cn1
• InChI: InChI=1S/C26H24F2N8O/c1-16-5-6-17(13-29-16)14-30-26(37)24-15-36(35-33-24)7-3-2-4-22-10-19-11-23(31-25(19)34-32-22)18-8-20(27)12-21(28)9-18/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,30,37)(H,31,34)
• InChIKey: WXQNXMUGSOVECD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118621037) is 1-[4-[6-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4cc(-c5cc(F)cc(F)c5)[nH]c4nn3)nn2)cn1.

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

The InChIKey is WXQNXMUGSOVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O/c1-16-5-6-17(13-29-16)14-30-26(37)24-15-36(35-33-24)7-3-2-4-22-10-19-11-23(31-25(19)34-32-22)18-8-20(27)12-21(28)9-18/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,30,37)(H,31,34).

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

1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).