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

C22H17F3N4O2 — CID 90859985

IUPAC4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
SMILESCCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2/c1-2-28-12-17-18(20(28)30)19(14-8-6-13(11-26)7-9-14)27-21(31)29(17)16-5-3-4-15(10-16)22(23,24)25/h3-10,12,19,30H,2H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyUQOPKGJLWIYHRQ-LJQANCHMSA-N
MW426.40 g/mol
LogP5.05
Rot. Bonds3

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

4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 90859985) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
PubChem CID90859985
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
SMILESCCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2/c1-2-28-12-17-18(20(28)30)19(14-8-6-13(11-26)7-9-14)27-21(31)29(17)16-5-3-4-15(10-16)22(23,24)25/h3-10,12,19,30H,2H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyUQOPKGJLWIYHRQ-LJQANCHMSA-N
XLogP5.05
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
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
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684847
6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 162551559
2-(2-oxopyrrolidin-1-yl)ethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674274
6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 59684879
ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674207
4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
CID 58266278

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 90859985) is 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is CCn1cc2c(c1O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is UQOPKGJLWIYHRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-2-28-12-17-18(20(28)30)19(14-8-6-13(11-26)7-9-14)27-21(31)29(17)16-5-3-4-15(10-16)22(23,24)25/h3-10,12,19,30H,2H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?
4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 426.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90859985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).