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

C24H28F2N6O2 — CID 170657494

IUPAC4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H28F2N6O2/c1-14-27-18-5-4-15(12-19(18)31(14)13-20(25)26)17-8-11-32-21(17)22(34-3)29-23(30-32)28-16-6-9-24(2,33)10-7-16/h4-5,8,11-12,16,20,33H,6-7,9-10,13H2,1-3H3,(H,28,30)
InChIKeyJPGHAOMKQQNKQG-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.43
Rot. Bonds6

About 4-[[5-[3-(2,2-difluoroethyl)-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)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 170657494) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID170657494
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H28F2N6O2/c1-14-27-18-5-4-15(12-19(18)31(14)13-20(25)26)17-8-11-32-21(17)22(34-3)29-23(30-32)28-16-6-9-24(2,33)10-7-16/h4-5,8,11-12,16,20,33H,6-7,9-10,13H2,1-3H3,(H,28,30)
InChIKeyJPGHAOMKQQNKQG-UHFFFAOYSA-N
XLogP4.43
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)-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)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 170657494) is 4-[[5-[3-(2,2-difluoroethyl)-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)-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)-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(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is JPGHAOMKQQNKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-14-27-18-5-4-15(12-19(18)31(14)13-20(25)26)17-8-11-32-21(17)22(34-3)29-23(30-32)28-16-6-9-24(2,33)10-7-16/h4-5,8,11-12,16,20,33H,6-7,9-10,13H2,1-3H3,(H,28,30).
What are the key properties of 4-[[5-[3-(2,2-difluoroethyl)-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)-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 470.52 g/mol, XLogP of 4.43, 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)-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 170657494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).