6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine

C37H25ClF3IN8O — CID 118095053

About 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine

6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 118095053) has the molecular formula C37H25ClF3IN8O and a molecular weight of 817.01 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine
• PubChem CID: 118095053
• Molecular Formula: C37H25ClF3IN8O
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.08
• IUPAC Name: 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine
• SMILES: COc1ccc(-c2cccc(-c3c(C(F)(F)F)nc4ccccn34)n2)cc1Cl.Ic1ccc(Nc2cncc(-n3cnc4ccccc43)n2)cc1
• InChI: InChI=1S/C20H13ClF3N3O.C17H12IN5/c1-28-16-9-8-12(11-13(16)21)14-5-4-6-15(25-14)18-19(20(22,23)24)26-17-7-2-3-10-27(17)18;18-12-5-7-13(8-6-12)21-16-9-19-10-17(22-16)23-11-20-14-3-1-2-4-15(14)23/h2-11H,1H3;1-11H,(H,21,22)
• InChIKey: AKTGPDOOBLJYCH-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine?

The IUPAC name of 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 118095053) is 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine.

What is the SMILES notation for 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine?

The canonical SMILES for 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine is COc1ccc(-c2cccc(-c3c(C(F)(F)F)nc4ccccn34)n2)cc1Cl.Ic1ccc(Nc2cncc(-n3cnc4ccccc43)n2)cc1.

What is the InChIKey of 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine?

The InChIKey is AKTGPDOOBLJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O.C17H12IN5/c1-28-16-9-8-12(11-13(16)21)14-5-4-6-15(25-14)18-19(20(22,23)24)26-17-7-2-3-10-27(17)18;18-12-5-7-13(8-6-12)21-16-9-19-10-17(22-16)23-11-20-14-3-1-2-4-15(14)23/h2-11H,1H3;1-11H,(H,21,22).

What are the key properties of 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine?

6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 817.01 g/mol, XLogP of 9.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzimidazol-1-yl)-N-(4-iodophenyl)pyrazin-2-amine;3-[6-(3-chloro-4-methoxyphenyl)-2-pyridinyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 118095053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).