methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

C25H21F3N6O3S — CID 87536726

About methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 87536726) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 87536726
• Molecular Formula: C25H21F3N6O3S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.13
• IUPAC Name: methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: CS(=O)(=O)[O-].Nc1ncc(-c2ccc3ncc(-c4ccc(C[n+]5ccccc5)cc4)n3n2)cc1C(F)(F)F
• InChI: InChI=1S/C24H18F3N6.CH4O3S/c25-24(26,27)19-12-18(13-30-23(19)28)20-8-9-22-29-14-21(33(22)31-20)17-6-4-16(5-7-17)15-32-10-2-1-3-11-32;1-5(2,3)4/h1-14H,15H2,(H2,28,30);1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: ZWUMADWAZOFRRO-UHFFFAOYSA-M
• XLogP: 3.56
• TPSA: 130.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 87536726) is methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is CS(=O)(=O)[O-].Nc1ncc(-c2ccc3ncc(-c4ccc(C[n+]5ccccc5)cc4)n3n2)cc1C(F)(F)F.

What is the InChIKey of methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is ZWUMADWAZOFRRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F3N6.CH4O3S/c25-24(26,27)19-12-18(13-30-23(19)28)20-8-9-22-29-14-21(33(22)31-20)17-6-4-16(5-7-17)15-32-10-2-1-3-11-32;1-5(2,3)4/h1-14H,15H2,(H2,28,30);1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?

methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 542.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;5-[3-[4-(pyridin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 87536726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).