4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

C24H27F3N6O2 — CID 170657301

About 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 170657301) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 170657301
• Molecular Formula: C24H27F3N6O2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.21
• IUPAC Name: 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: COc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12
• InChI: InChI=1S/C24H27F3N6O2/c1-13-28-20-17(25)10-14(11-18(20)32(13)12-19(26)27)16-6-9-33-21(16)22(35-3)30-23(31-33)29-15-4-7-24(2,34)8-5-15/h6,9-11,15,19,34H,4-5,7-8,12H2,1-3H3,(H,29,31)
• InChIKey: JEDOEVRTVRIBTE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 89.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 170657301) is 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is COc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12.

What is the InChIKey of 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is JEDOEVRTVRIBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-13-28-20-17(25)10-14(11-18(20)32(13)12-19(26)27)16-6-9-33-21(16)22(35-3)30-23(31-33)29-15-4-7-24(2,34)8-5-15/h6,9-11,15,19,34H,4-5,7-8,12H2,1-3H3,(H,29,31).

What are the key properties of 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?

4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 488.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170657301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).