6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate

C39H37F9N4O8S2 — CID 157058513

IUPAC6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(C(F)(F)F)cnc1COS(C)(=O)=O.FC(F)(F)c1cnc2c(c1)CN(C(c1ccccc1)c1ccccc1)C2.OCc1cc(C(F)(F)F)cnc1CO
InChIInChI=1S/C21H17F3N2.C10H12F3NO6S2.C8H8F3NO2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-21(15,16)19-5-7-3-8(10(11,12)13)4-14-9(7)6-20-22(2,17)18;9-8(10,11)6-1-5(3-13)7(4-14)12-2-6/h1-12,20H,13-14H2;3-4H,5-6H2,1-2H3;1-2,13-14H,3-4H2
InChIKeyABAQEPDVTBWBLE-UHFFFAOYSA-N
MW924.86 g/mol
LogP7.34
Rot. Bonds11

About 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate

6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate (PubChem CID 157058513) has the molecular formula C39H37F9N4O8S2 and a molecular weight of 924.86 g/mol. Its IUPAC name is 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate
PubChem CID157058513
Molecular FormulaC39H37F9N4O8S2
Molecular Weight924.86 g/mol
Exact Mass924.19
IUPAC Name6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(C(F)(F)F)cnc1COS(C)(=O)=O.FC(F)(F)c1cnc2c(c1)CN(C(c1ccccc1)c1ccccc1)C2.OCc1cc(C(F)(F)F)cnc1CO
InChIInChI=1S/C21H17F3N2.C10H12F3NO6S2.C8H8F3NO2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-21(15,16)19-5-7-3-8(10(11,12)13)4-14-9(7)6-20-22(2,17)18;9-8(10,11)6-1-5(3-13)7(4-14)12-2-6/h1-12,20H,13-14H2;3-4H,5-6H2,1-2H3;1-2,13-14H,3-4H2
InChIKeyABAQEPDVTBWBLE-UHFFFAOYSA-N
XLogP7.34
TPSA169.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.86
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate?
The IUPAC name of 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate (CID 157058513) is 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate?
The canonical SMILES for 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(C(F)(F)F)cnc1COS(C)(=O)=O.FC(F)(F)c1cnc2c(c1)CN(C(c1ccccc1)c1ccccc1)C2.OCc1cc(C(F)(F)F)cnc1CO.
What is the InChIKey of 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate?
The InChIKey is ABAQEPDVTBWBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2.C10H12F3NO6S2.C8H8F3NO2/c22-21(23,24)18-11-17-13-26(14-19(17)25-12-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-21(15,16)19-5-7-3-8(10(11,12)13)4-14-9(7)6-20-22(2,17)18;9-8(10,11)6-1-5(3-13)7(4-14)12-2-6/h1-12,20H,13-14H2;3-4H,5-6H2,1-2H3;1-2,13-14H,3-4H2.
What are the key properties of 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate?
6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate has a molecular weight of 924.86 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridine;[2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol;[2-(methylsulfonyloxymethyl)-5-(trifluoromethyl)-3-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 157058513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).