4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C21H15F3N4O4S — CID 90311549

IUPAC4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15F3N4O4S/c1-33(31,32)28-19(13-4-2-12(11-25)3-5-13)18-15(6-7-16(18)29)27(20(28)30)14-8-9-26-17(10-14)21(22,23)24/h2-5,8-10,19H,6-7H2,1H3
InChIKeyHQZCZQYKCKWGPD-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.53
Rot. Bonds3

About 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 90311549) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
PubChem CID90311549
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H15F3N4O4S/c1-33(31,32)28-19(13-4-2-12(11-25)3-5-13)18-15(6-7-16(18)29)27(20(28)30)14-8-9-26-17(10-14)21(22,23)24/h2-5,8-10,19H,6-7H2,1H3
InChIKeyHQZCZQYKCKWGPD-UHFFFAOYSA-N
XLogP3.53
TPSA111.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
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]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-(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-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
CID 118692136
(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 90311552
4-[3-methyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 138630921
[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
CID 140700115
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
CID 131636251
4-(4-cyanophenyl)-N-cyclopropyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676513
3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118692163

Frequently Asked Questions

What is the IUPAC name of 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 90311549) is 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CS(=O)(=O)N1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The InChIKey is HQZCZQYKCKWGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c1-33(31,32)28-19(13-4-2-12(11-25)3-5-13)18-15(6-7-16(18)29)27(20(28)30)14-8-9-26-17(10-14)21(22,23)24/h2-5,8-10,19H,6-7H2,1H3.
What are the key properties of 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 476.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90311549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).