5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H23F6N7O2 — CID 176803866

About 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803866) has the molecular formula C24H23F6N7O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803866
• Molecular Formula: C24H23F6N7O2
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.18
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(NC2CCN(C3COC3)CC2(F)F)nn2cc(F)c(-c3cc(F)c4ncn(CC(F)F)c4c3)c12
• InChI: InChI=1S/C24H23F6N7O2/c1-38-22-21-19(12-4-14(25)20-16(5-12)36(11-31-20)7-18(27)28)15(26)6-37(21)34-23(33-22)32-17-2-3-35(10-24(17,29)30)13-8-39-9-13/h4-6,11,13,17-18H,2-3,7-10H2,1H3,(H,32,34)
• InChIKey: IWFIZQUNLVQRGQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 81.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	3.82
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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803866) is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(C3COC3)CC2(F)F)nn2cc(F)c(-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is IWFIZQUNLVQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N7O2/c1-38-22-21-19(12-4-14(25)20-16(5-12)36(11-31-20)7-18(27)28)15(26)6-37(21)34-23(33-22)32-17-2-3-35(10-24(17,29)30)13-8-39-9-13/h4-6,11,13,17-18H,2-3,7-10H2,1H3,(H,32,34).

What are the key properties of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 555.48 g/mol, XLogP of 3.82, 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-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).