3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C22H19F3N4O4S — CID 139501474

IUPAC3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(O)CC2
InChIInChI=1S/C22H19F3N4O4S/c1-2-34(32,33)17-9-12(11-26)3-4-14(17)20-19-15(5-6-16(19)30)29(21(31)28-20)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,16,20,30H,2,5-6H2,1H3,(H,28,31)
InChIKeyCMDAHSJGGFSGDC-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.45
Rot. Bonds4

About 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 139501474) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
PubChem CID139501474
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(O)CC2
InChIInChI=1S/C22H19F3N4O4S/c1-2-34(32,33)17-9-12(11-26)3-4-14(17)20-19-15(5-6-16(19)30)29(21(31)28-20)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,16,20,30H,2,5-6H2,1H3,(H,28,31)
InChIKeyCMDAHSJGGFSGDC-UHFFFAOYSA-N
XLogP3.45
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
(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-dihydropyrimidine-5-carboxylic acid
CID 58133746
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90310960
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-methyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 123706330
4-(4-cyano-2-methylphenyl)-N-ethyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 139501478
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
3-(2-hydroxyethylsulfonyl)-4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 58133830
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90311549

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 139501474) is 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(O)CC2.
What is the InChIKey of 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The InChIKey is CMDAHSJGGFSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-2-34(32,33)17-9-12(11-26)3-4-14(17)20-19-15(5-6-16(19)30)29(21(31)28-20)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,16,20,30H,2,5-6H2,1H3,(H,28,31).
What are the key properties of 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 492.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 139501474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).