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

C24H26F5N7O2 — CID 176803556

About 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803556) has the molecular formula C24H26F5N7O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803556
• Molecular Formula: C24H26F5N7O2
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COCCN1CCC(Nc2nc(OC)c3c(-c4cc(F)c5ncn(CC(F)F)c5c4)ccn3n2)C(F)(F)C1
• InChI: InChI=1S/C24H26F5N7O2/c1-37-8-7-34-5-4-18(24(28,29)12-34)31-23-32-22(38-2)21-15(3-6-36(21)33-23)14-9-16(25)20-17(10-14)35(13-30-20)11-19(26)27/h3,6,9-10,13,18-19H,4-5,7-8,11-12H2,1-2H3,(H,31,33)
• InChIKey: RJJQXINEXNZIQI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 81.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	3.93
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-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803556) is 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COCCN1CCC(Nc2nc(OC)c3c(-c4cc(F)c5ncn(CC(F)F)c5c4)ccn3n2)C(F)(F)C1.

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

The InChIKey is RJJQXINEXNZIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N7O2/c1-37-8-7-34-5-4-18(24(28,29)12-34)31-23-32-22(38-2)21-15(3-6-36(21)33-23)14-9-16(25)20-17(10-14)35(13-30-20)11-19(26)27/h3,6,9-10,13,18-19H,4-5,7-8,11-12H2,1-2H3,(H,31,33).

What are the key properties of 5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 539.51 g/mol, XLogP of 3.93, 9 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-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).