4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C23H19F3N4O5S — CID 123846741

IUPAC4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)c2cn(CCO)c(O)c21
InChIInChI=1S/C23H19F3N4O5S/c1-36(34,35)18-9-13(11-27)5-6-16(18)20-19-17(12-29(7-8-31)21(19)32)30(22(33)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,12,20,31-32H,7-8H2,1H3,(H,28,33)
InChIKeyXCCNRKAGZPQBFG-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.43
Rot. Bonds5

About 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 123846741) has the molecular formula C23H19F3N4O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
PubChem CID123846741
Molecular FormulaC23H19F3N4O5S
Molecular Weight520.49 g/mol
Exact Mass520.10
IUPAC Name4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)c2cn(CCO)c(O)c21
InChIInChI=1S/C23H19F3N4O5S/c1-36(34,35)18-9-13(11-27)5-6-16(18)20-19-17(12-29(7-8-31)21(19)32)30(22(33)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,12,20,31-32H,7-8H2,1H3,(H,28,33)
InChIKeyXCCNRKAGZPQBFG-UHFFFAOYSA-N
XLogP3.43
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 90859985
4-[(4R)-6-butyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 90703983
4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile
CID 58266280
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
6-[4-cyano-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 159699443
4-[(4R)-5-hydroxy-6-[4-[methyl(3-phenoxypropyl)amino]butyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 90712592
6-(4-cyano-2-propan-2-ylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133736
3-(2-hydroxyethylsulfonyl)-4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 58133830
(6S)-6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 66601686
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 58133834
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 123846741) is 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)c2cn(CCO)c(O)c21.
What is the InChIKey of 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The InChIKey is XCCNRKAGZPQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5S/c1-36(34,35)18-9-13(11-27)5-6-16(18)20-19-17(12-29(7-8-31)21(19)32)30(22(33)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,12,20,31-32H,7-8H2,1H3,(H,28,33).
What are the key properties of 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 520.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 123846741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).