4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C23H19F4N3O3 — CID 163405481

IUPAC4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ncnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H19F4N3O3/c1-22(2,32)13-3-6-15(7-4-13)30-10-17-19(28-12-29-20(17)21(30)31)16-8-5-14(24)9-18(16)33-11-23(25,26)27/h3-9,12,32H,10-11H2,1-2H3
InChIKeyIWIOINQUJSZBGQ-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 163405481) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID163405481
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ncnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H19F4N3O3/c1-22(2,32)13-3-6-15(7-4-13)30-10-17-19(28-12-29-20(17)21(30)31)16-8-5-14(24)9-18(16)33-11-23(25,26)27/h3-9,12,32H,10-11H2,1-2H3
InChIKeyIWIOINQUJSZBGQ-UHFFFAOYSA-N
XLogP4.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405549
2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405532
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(methoxymethyl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405548
2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595428
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione
CID 155595445
2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405417
4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405386
2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
CID 155595455
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595285
4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405405
6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595479

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 163405481) is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)(O)c1ccc(N2Cc3c(ncnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is IWIOINQUJSZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-22(2,32)13-3-6-15(7-4-13)30-10-17-19(28-12-29-20(17)21(30)31)16-8-5-14(24)9-18(16)33-11-23(25,26)27/h3-9,12,32H,10-11H2,1-2H3.
What are the key properties of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 461.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 163405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).