6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

C16H11ClF3N3O3S — CID 23551719

IUPAC6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2cc(-c3ccccc3Cl)c(=O)n(CC(F)(F)F)c2n1
InChIInChI=1S/C16H11ClF3N3O3S/c1-27(25,26)15-21-7-9-6-11(10-4-2-3-5-12(10)17)14(24)23(13(9)22-15)8-16(18,19)20/h2-7H,8H2,1H3
InChIKeyWWOMTCOELFWGAM-UHFFFAOYSA-N
MW417.80 g/mol
LogP3.08
Rot. Bonds3

About 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 23551719) has the molecular formula C16H11ClF3N3O3S and a molecular weight of 417.80 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID23551719
Molecular FormulaC16H11ClF3N3O3S
Molecular Weight417.80 g/mol
Exact Mass417.02
IUPAC Name6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2cc(-c3ccccc3Cl)c(=O)n(CC(F)(F)F)c2n1
InChIInChI=1S/C16H11ClF3N3O3S/c1-27(25,26)15-21-7-9-6-11(10-4-2-3-5-12(10)17)14(24)23(13(9)22-15)8-16(18,19)20/h2-7H,8H2,1H3
InChIKeyWWOMTCOELFWGAM-UHFFFAOYSA-N
XLogP3.08
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 23551719) is 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2cc(-c3ccccc3Cl)c(=O)n(CC(F)(F)F)c2n1.
What is the InChIKey of 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WWOMTCOELFWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3S/c1-27(25,26)15-21-7-9-6-11(10-4-2-3-5-12(10)17)14(24)23(13(9)22-15)8-16(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 417.80 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 23551719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).