4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C21H17FN4O4S — CID 118858237

IUPAC4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cc(CF)ccn2)C2=C1C(=O)CC2
InChIInChI=1S/C21H17FN4O4S/c1-31(29,30)17-8-13(11-23)2-3-14(17)20-19-15(4-5-16(19)27)26(21(28)25-20)18-9-12(10-22)6-7-24-18/h2-3,6-9,20H,4-5,10H2,1H3,(H,25,28)
InChIKeyFSISICHYMBUMJS-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.71
Rot. Bonds4

About 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 118858237) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
PubChem CID118858237
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cc(CF)ccn2)C2=C1C(=O)CC2
InChIInChI=1S/C21H17FN4O4S/c1-31(29,30)17-8-13(11-23)2-3-14(17)20-19-15(4-5-16(19)27)26(21(28)25-20)18-9-12(10-22)6-7-24-18/h2-3,6-9,20H,4-5,10H2,1H3,(H,25,28)
InChIKeyFSISICHYMBUMJS-UHFFFAOYSA-N
XLogP2.71
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 118699889
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90310960
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-[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
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
4-[3-methyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 138630921
4-[3-butyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylbenzonitrile;4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile;3-methyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 158781034
4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 138630800

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 118858237) is 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cc(CF)ccn2)C2=C1C(=O)CC2.
What is the InChIKey of 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
The InChIKey is FSISICHYMBUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-31(29,30)17-8-13(11-23)2-3-14(17)20-19-15(4-5-16(19)27)26(21(28)25-20)18-9-12(10-22)6-7-24-18/h2-3,6-9,20H,4-5,10H2,1H3,(H,25,28).
What are the key properties of 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?
4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 440.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 118858237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).