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

C25H19FN6O2 — CID 137348940

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

N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 137348940) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 137348940
• Molecular Formula: C25H19FN6O2
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F
• InChI: InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
• InChIKey: RNPHICWBCUQEML-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide?

The IUPAC name of N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide (CID 137348940) is N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide.

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

The canonical SMILES for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide is Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F.

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

The InChIKey is RNPHICWBCUQEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33).

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

N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 137348940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).