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

C28H28F2N2O4 — CID 155595281

IUPAC4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3
InChIKeyATZAIHIRNHQQLS-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.07
Rot. Bonds7

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

4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595281) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-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-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595281
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3
InChIKeyATZAIHIRNHQQLS-UHFFFAOYSA-N
XLogP5.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-(3-methyloxetan-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-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595281) is 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-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-(3-methyloxetan-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-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)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-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ATZAIHIRNHQQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-27(2,34)17-8-10-18(11-9-17)32-13-21-20(26(32)33)12-23(28(3)15-35-16-28)31-25(21)19-6-4-5-7-22(19)36-14-24(29)30/h4-12,24,34H,13-16H2,1-3H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 494.54 g/mol, XLogP of 5.07, 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-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).