6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H20F6N2O4 — CID 155595479

IUPAC6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(OCC(F)(F)F)cc1)C2=O
InChIInChI=1S/C25H20F6N2O4/c1-14(34)20-10-18-19(22(32-20)17-4-2-3-5-21(17)37-13-25(29,30)31)11-33(23(18)35)15-6-8-16(9-7-15)36-12-24(26,27)28/h2-10,14,34H,11-13H2,1H3
InChIKeySNRGIEVLHYDGOD-UHFFFAOYSA-N
MW526.43 g/mol
LogP5.84
Rot. Bonds7

About 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595479) has the molecular formula C25H20F6N2O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595479
Molecular FormulaC25H20F6N2O4
Molecular Weight526.43 g/mol
Exact Mass526.13
IUPAC Name6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(OCC(F)(F)F)cc1)C2=O
InChIInChI=1S/C25H20F6N2O4/c1-14(34)20-10-18-19(22(32-20)17-4-2-3-5-21(17)37-13-25(29,30)31)11-33(23(18)35)15-6-8-16(9-7-15)36-12-24(26,27)28/h2-10,14,34H,11-13H2,1H3
InChIKeySNRGIEVLHYDGOD-UHFFFAOYSA-N
XLogP5.84
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595479) is 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(O)c1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(OCC(F)(F)F)cc1)C2=O.
What is the InChIKey of 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is SNRGIEVLHYDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O4/c1-14(34)20-10-18-19(22(32-20)17-4-2-3-5-21(17)37-13-25(29,30)31)11-33(23(18)35)15-6-8-16(9-7-15)36-12-24(26,27)28/h2-10,14,34H,11-13H2,1H3.
What are the key properties of 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 526.43 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).