6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H14F4N4OS2 — CID 118561669

IUPAC6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)c(-n2c(C)nc3nc(-c4cccnc4)sc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C20H14F4N4OS2/c1-10-6-13(21)14(7-15(10)30-9-20(22,23)24)28-11(2)26-17-16(19(28)29)31-18(27-17)12-4-3-5-25-8-12/h3-8H,9H2,1-2H3
InChIKeyQNDGKKWZQFOTCL-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.31
Rot. Bonds4

About 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 118561669) has the molecular formula C20H14F4N4OS2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID118561669
Molecular FormulaC20H14F4N4OS2
Molecular Weight466.49 g/mol
Exact Mass466.05
IUPAC Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)c(-n2c(C)nc3nc(-c4cccnc4)sc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C20H14F4N4OS2/c1-10-6-13(21)14(7-15(10)30-9-20(22,23)24)28-11(2)26-17-16(19(28)29)31-18(27-17)12-4-3-5-25-8-12/h3-8H,9H2,1-2H3
InChIKeyQNDGKKWZQFOTCL-UHFFFAOYSA-N
XLogP5.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
CID 118366791
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
CID 146271200
1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
CID 147047633
5-methylsulfinyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazole
CID 123930282
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole
CID 163720546
4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
CID 123248438
4-fluoro-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18563012
3-(2,5-difluoro-4-methylphenyl)pyridine
CID 143759776
5-(3-methylbutan-2-yl)-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazole
CID 123888341
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone
CID 160872466
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 123790336
N-(1-fluorocyclopropanecarbonyl)-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58236143

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 118561669) is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cc(F)c(-n2c(C)nc3nc(-c4cccnc4)sc3c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QNDGKKWZQFOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4OS2/c1-10-6-13(21)14(7-15(10)30-9-20(22,23)24)28-11(2)26-17-16(19(28)29)31-18(27-17)12-4-3-5-25-8-12/h3-8H,9H2,1-2H3.
What are the key properties of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 466.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 118561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).