N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid

C26H28F2N6O6S2 — CID 46869587

About N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid (PubChem CID 46869587) has the molecular formula C26H28F2N6O6S2 and a molecular weight of 622.68 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid
• PubChem CID: 46869587
• Molecular Formula: C26H28F2N6O6S2
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.15
• IUPAC Name: N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.Cc1cn(-c2ccc(Nc3nc(C)cc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1
• InChI: InChI=1S/C24H20F2N6.2CH4O3S/c1-14-10-21-22(30-24(31(21)3)16-4-6-17(25)7-5-16)23(28-14)29-18-8-9-20(19(26)11-18)32-12-15(2)27-13-32;2*1-5(2,3)4/h4-13H,1-3H3,(H,28,29);2*1H3,(H,2,3,4)
• InChIKey: LFGVMKXMFXMXFO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 169.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid?

The IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid (CID 46869587) is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid.

What is the SMILES notation for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid?

The canonical SMILES for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Cc1cn(-c2ccc(Nc3nc(C)cc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1.

What is the InChIKey of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid?

The InChIKey is LFGVMKXMFXMXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6.2CH4O3S/c1-14-10-21-22(30-24(31(21)3)16-4-6-17(25)7-5-16)23(28-14)29-18-8-9-20(19(26)11-18)32-12-15(2)27-13-32;2*1-5(2,3)4/h4-13H,1-3H3,(H,28,29);2*1H3,(H,2,3,4).

What are the key properties of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid?

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid has a molecular weight of 622.68 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-2-(4-fluorophenyl)-1,6-dimethylimidazo[4,5-c]pyridin-4-amine;methanesulfonic acid is sourced from PubChem (CID 46869587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).