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

C23H26F2N6O2 — CID 170657508

IUPAC4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4ncn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H26F2N6O2/c1-23(32)8-5-15(6-9-23)27-22-28-21(33-2)20-16(7-10-31(20)29-22)14-3-4-17-18(11-14)30(13-26-17)12-19(24)25/h3-4,7,10-11,13,15,19,32H,5-6,8-9,12H2,1-2H3,(H,27,29)
InChIKeyDRABACLWBOBQFI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.13
Rot. Bonds6

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

4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 170657508) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoroethyl)benzimidazol-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)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID170657508
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4ncn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H26F2N6O2/c1-23(32)8-5-15(6-9-23)27-22-28-21(33-2)20-16(7-10-31(20)29-22)14-3-4-17-18(11-14)30(13-26-17)12-19(24)25/h3-4,7,10-11,13,15,19,32H,5-6,8-9,12H2,1-2H3,(H,27,29)
InChIKeyDRABACLWBOBQFI-UHFFFAOYSA-N
XLogP4.13
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[3-(2,2-difluoroethyl)benzimidazol-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)benzimidazol-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)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 170657508) is 4-[[5-[3-(2,2-difluoroethyl)benzimidazol-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)benzimidazol-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)benzimidazol-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(-c3ccc4ncn(CC(F)F)c4c3)c12.
What is the InChIKey of 4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is DRABACLWBOBQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-23(32)8-5-15(6-9-23)27-22-28-21(33-2)20-16(7-10-31(20)29-22)14-3-4-17-18(11-14)30(13-26-17)12-19(24)25/h3-4,7,10-11,13,15,19,32H,5-6,8-9,12H2,1-2H3,(H,27,29).
What are the key properties of 4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-[3-(2,2-difluoroethyl)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 456.50 g/mol, XLogP of 4.13, 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)benzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170657508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).