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

C24H26F2N8O2 — CID 118642456

About 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

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 (PubChem CID 118642456) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118642456
• Molecular Formula: C24H26F2N8O2
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: 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
• SMILES: O=C(NCc1cc(OCF)ccc1F)c1cn(CCCCc2cc3cc(C4CNC4)[nH]c3nn2)nn1
• InChI: InChI=1S/C24H26F2N8O2/c25-14-36-19-4-5-20(26)16(8-19)12-28-24(35)22-13-34(33-31-22)6-2-1-3-18-7-15-9-21(17-10-27-11-17)29-23(15)32-30-18/h4-5,7-9,13,17,27H,1-3,6,10-12,14H2,(H,28,35)(H,29,32)
• InChIKey: JECSTXAEDMCMIU-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(azetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(fluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NCc1cc(OCF)ccc1F)c1cn(CCCCc2cc3cc(C4CNC4)[nH]c3nn2)nn1.

What is the InChIKey of 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?

The InChIKey is JECSTXAEDMCMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c25-14-36-19-4-5-20(26)16(8-19)12-28-24(35)22-13-34(33-31-22)6-2-1-3-18-7-15-9-21(17-10-27-11-17)29-23(15)32-30-18/h4-5,7-9,13,17,27H,1-3,6,10-12,14H2,(H,28,35)(H,29,32).

What are the key properties of 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?

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 has a molecular weight of 496.52 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118642456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).