5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H23F6N7O3S — CID 176803799

About 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803799) has the molecular formula C23H23F6N7O3S and a molecular weight of 594.56 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803799
• Molecular Formula: C23H23F6N7O3S
• Molecular Weight: 594.56 g/mol
• Exact Mass: 594.17
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [2H]C([2H])([2H])Oc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2cc(F)c(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12
• InChI: InChI=1S/C23H23F6N7O3S/c1-11-30-19-13(24)6-12(7-15(19)35(11)9-17(26)27)18-14(25)8-36-20(18)21(39-2)32-22(33-36)31-16-4-5-34(40(3,37)38)10-23(16,28)29/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,31,33)/i2D3
• InChIKey: FISLJSBPFKUOEP-BMSJAHLVSA-N
• XLogP: 3.69
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	3.69
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-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803799) is 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is [2H]C([2H])([2H])Oc1nc(NC2CCN(S(C)(=O)=O)CC2(F)F)nn2cc(F)c(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is FISLJSBPFKUOEP-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H23F6N7O3S/c1-11-30-19-13(24)6-12(7-15(19)35(11)9-17(26)27)18-14(25)8-36-20(18)21(39-2)32-22(33-36)31-16-4-5-34(40(3,37)38)10-23(16,28)29/h6-8,16-17H,4-5,9-10H2,1-3H3,(H,31,33)/i2D3.

What are the key properties of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 594.56 g/mol, XLogP of 3.69, 8 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-fluoro-2-methylbenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).