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

C24H20F4N2O3 — CID 155595464

IUPAC4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H20F4N2O3/c1-23(2,32)14-3-6-16(7-4-14)30-12-19-17(22(30)31)9-10-29-21(19)18-8-5-15(25)11-20(18)33-13-24(26,27)28/h3-11,32H,12-13H2,1-2H3
InChIKeyOAZAPIKYVGRNCO-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.22
Rot. Bonds5

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

4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595464) has the molecular formula C24H20F4N2O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595464
Molecular FormulaC24H20F4N2O3
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H20F4N2O3/c1-23(2,32)14-3-6-16(7-4-14)30-12-19-17(22(30)31)9-10-29-21(19)18-8-5-15(25)11-20(18)33-13-24(26,27)28/h3-11,32H,12-13H2,1-2H3
InChIKeyOAZAPIKYVGRNCO-UHFFFAOYSA-N
XLogP5.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595464) is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is OAZAPIKYVGRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N2O3/c1-23(2,32)14-3-6-16(7-4-14)30-12-19-17(22(30)31)9-10-29-21(19)18-8-5-15(25)11-20(18)33-13-24(26,27)28/h3-11,32H,12-13H2,1-2H3.
What are the key properties of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 460.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).