N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F4N7O — CID 176803893

About N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803893) has the molecular formula C23H25F4N7O and a molecular weight of 491.49 g/mol. Its IUPAC name is N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176803893
• Molecular Formula: C23H25F4N7O
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(NC2CCN(C)CC2(F)F)nn2cc(F)c(-c3ccc4nc(C)n(CCF)c4c3)c12
• InChI: InChI=1S/C23H25F4N7O/c1-13-28-16-5-4-14(10-17(16)33(13)9-7-24)19-15(25)11-34-20(19)21(35-3)30-22(31-34)29-18-6-8-32(2)12-23(18,26)27/h4-5,10-11,18H,6-9,12H2,1-3H3,(H,29,31)
• InChIKey: DYGMCHQNPSWJBK-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 72.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803893) is N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(C)CC2(F)F)nn2cc(F)c(-c3ccc4nc(C)n(CCF)c4c3)c12.

What is the InChIKey of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is DYGMCHQNPSWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7O/c1-13-28-16-5-4-14(10-17(16)33(13)9-7-24)19-15(25)11-34-20(19)21(35-3)30-22(31-34)29-18-6-8-32(2)12-23(18,26)27/h4-5,10-11,18H,6-9,12H2,1-3H3,(H,29,31).

What are the key properties of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 491.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).