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

C24H21F3N2O3 — CID 163405373

IUPAC2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H21F3N2O3/c1-23(2,31)15-7-9-16(10-8-15)29-13-19-17(22(29)30)11-12-28-21(19)18-5-3-4-6-20(18)32-14-24(25,26)27/h3-12,31H,13-14H2,1-2H3
InChIKeyZJPRHECZJLPOIQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.08
Rot. Bonds5

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

2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405373) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405373
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H21F3N2O3/c1-23(2,31)15-7-9-16(10-8-15)29-13-19-17(22(29)30)11-12-28-21(19)18-5-3-4-6-20(18)32-14-24(25,26)27/h3-12,31H,13-14H2,1-2H3
InChIKeyZJPRHECZJLPOIQ-UHFFFAOYSA-N
XLogP5.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405373) is 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ZJPRHECZJLPOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-23(2,31)15-7-9-16(10-8-15)29-13-19-17(22(29)30)11-12-28-21(19)18-5-3-4-6-20(18)32-14-24(25,26)27/h3-12,31H,13-14H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 442.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).