5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H22F5N7O3S — CID 176803461

About 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803461) has the molecular formula C22H22F5N7O3S and a molecular weight of 559.52 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803461
• Molecular Formula: C22H22F5N7O3S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.14
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2ccc(-c3cc(F)c4ncn(CC(F)F)c4c3)c12
• InChI: InChI=1S/C22H22F5N7O3S/c1-37-20-19-13(12-7-14(23)18-15(8-12)32(11-28-18)9-17(24)25)3-6-34(19)31-21(30-20)29-16-4-5-33(38(2,35)36)10-22(16,26)27/h3,6-8,11,16-17H,4-5,9-10H2,1-2H3,(H,29,31)
• InChIKey: OVZLKFBVAMNCNO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803461) is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2ccc(-c3cc(F)c4ncn(CC(F)F)c4c3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is OVZLKFBVAMNCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N7O3S/c1-37-20-19-13(12-7-14(23)18-15(8-12)32(11-28-18)9-17(24)25)3-6-34(19)31-21(30-20)29-16-4-5-33(38(2,35)36)10-22(16,26)27/h3,6-8,11,16-17H,4-5,9-10H2,1-2H3,(H,29,31).

What are the key properties of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 559.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).