4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

C29H30F2N2O4 — CID 163405550

IUPAC4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4CCCOC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C29H30F2N2O4/c1-29(2,35)19-9-11-20(12-10-19)33-15-23-22(28(33)34)14-24(18-6-5-13-36-16-18)32-27(23)21-7-3-4-8-25(21)37-17-26(30)31/h3-4,7-12,14,18,26,35H,5-6,13,15-17H2,1-2H3
InChIKeyDYCCOVROHWUQBG-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.67
Rot. Bonds7

About 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405550) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405550
Molecular FormulaC29H30F2N2O4
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4CCCOC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C29H30F2N2O4/c1-29(2,35)19-9-11-20(12-10-19)33-15-23-22(28(33)34)14-24(18-6-5-13-36-16-18)32-27(23)21-7-3-4-8-25(21)37-17-26(30)31/h3-4,7-12,14,18,26,35H,5-6,13,15-17H2,1-2H3
InChIKeyDYCCOVROHWUQBG-UHFFFAOYSA-N
XLogP5.67
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405550) is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(cc(C4CCCOC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is DYCCOVROHWUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-29(2,35)19-9-11-20(12-10-19)33-15-23-22(28(33)34)14-24(18-6-5-13-36-16-18)32-27(23)21-7-3-4-8-25(21)37-17-26(30)31/h3-4,7-12,14,18,26,35H,5-6,13,15-17H2,1-2H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 508.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(oxan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).