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

C28H27F3N2O4 — CID 163405483

IUPAC2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C28H27F3N2O4/c1-26(2,35)17-8-10-18(11-9-17)33-13-21-20(25(33)34)12-23(27(3)14-36-15-27)32-24(21)19-6-4-5-7-22(19)37-16-28(29,30)31/h4-12,35H,13-16H2,1-3H3
InChIKeyXJGOWQKCDBZTCD-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.37
Rot. Bonds6

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

2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405483) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-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]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405483
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C28H27F3N2O4/c1-26(2,35)17-8-10-18(11-9-17)33-13-21-20(25(33)34)12-23(27(3)14-36-15-27)32-24(21)19-6-4-5-7-22(19)37-16-28(29,30)31/h4-12,35H,13-16H2,1-3H3
InChIKeyXJGOWQKCDBZTCD-UHFFFAOYSA-N
XLogP5.37
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-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]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405483) is 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-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]-6-(3-methyloxetan-3-yl)-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]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is XJGOWQKCDBZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-26(2,35)17-8-10-18(11-9-17)33-13-21-20(25(33)34)12-23(27(3)14-36-15-27)32-24(21)19-6-4-5-7-22(19)37-16-28(29,30)31/h4-12,35H,13-16H2,1-3H3.
What are the key properties of 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 512.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).