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

C22H19F3N4O4S — CID 123706330

IUPAC3-[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
SMILESCN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(O)O
InChIInChI=1S/C22H19F3N4O4S/c1-28-20(14-4-3-12(11-26)9-17(14)34(2,32)33)19-15(5-6-16(19)30)29(21(28)31)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,20,32-33H,5-6H2,1-2H3
InChIKeyXVOZPPYDSNAJJU-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.94
Rot. Bonds3

About 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

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 (PubChem CID 123706330) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123706330
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name3-[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
SMILESCN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(O)O
InChIInChI=1S/C22H19F3N4O4S/c1-28-20(14-4-3-12(11-26)9-17(14)34(2,32)33)19-15(5-6-16(19)30)29(21(28)31)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,20,32-33H,5-6H2,1-2H3
InChIKeyXVOZPPYDSNAJJU-UHFFFAOYSA-N
XLogP4.94
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(O)O.
What is the InChIKey of 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?
The InChIKey is XVOZPPYDSNAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-28-20(14-4-3-12(11-26)9-17(14)34(2,32)33)19-15(5-6-16(19)30)29(21(28)31)13-7-8-27-18(10-13)22(23,24)25/h3-4,7-10,20,32-33H,5-6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 492.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123706330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).