N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide

C26H21FN6O4 — CID 25116379

About N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 25116379) has the molecular formula C26H21FN6O4 and a molecular weight of 500.49 g/mol. Its IUPAC name is N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide
• PubChem CID: 25116379
• Molecular Formula: C26H21FN6O4
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide
• SMILES: COc1cc(OC)c2nc(-c3ccc(F)c(C)c3)c(-c3ccnc(NC(=O)c4ccc[n+]([O-])c4)c3)n2n1
• InChI: InChI=1S/C26H21FN6O4/c1-15-11-16(6-7-19(15)27)23-24(33-25(30-23)20(36-2)13-22(31-33)37-3)17-8-9-28-21(12-17)29-26(34)18-5-4-10-32(35)14-18/h4-14H,1-3H3,(H,28,29,34)
• InChIKey: GKEDZMWEVXPNFL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide?

The IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 25116379) is N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide.

What is the SMILES notation for N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide?

The canonical SMILES for N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide is COc1cc(OC)c2nc(-c3ccc(F)c(C)c3)c(-c3ccnc(NC(=O)c4ccc[n+]([O-])c4)c3)n2n1.

What is the InChIKey of N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide?

The InChIKey is GKEDZMWEVXPNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O4/c1-15-11-16(6-7-19(15)27)23-24(33-25(30-23)20(36-2)13-22(31-33)37-3)17-8-9-28-21(12-17)29-26(34)18-5-4-10-32(35)14-18/h4-14H,1-3H3,(H,28,29,34).

What are the key properties of N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide?

N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 500.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluoro-3-methylphenyl)-6,8-dimethoxyimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 25116379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).