5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one

C19H13F4N5O2S — CID 91885605

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C19H13F4N5O2S/c1-11-5-14(20)15(6-16(11)31(30)9-19(21,22)23)27-10-25-17-13(18(27)29)8-28(26-17)12-3-2-4-24-7-12/h2-8,10H,9H2,1H3
InChIKeyPYUUUNDLKQLJHD-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.08
Rot. Bonds4

About 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 91885605) has the molecular formula C19H13F4N5O2S and a molecular weight of 451.41 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
PubChem CID91885605
Molecular FormulaC19H13F4N5O2S
Molecular Weight451.41 g/mol
Exact Mass451.07
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C19H13F4N5O2S/c1-11-5-14(20)15(6-16(11)31(30)9-19(21,22)23)27-10-25-17-13(18(27)29)8-28(26-17)12-3-2-4-24-7-12/h2-8,10H,9H2,1H3
InChIKeyPYUUUNDLKQLJHD-UHFFFAOYSA-N
XLogP3.08
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260003
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260089
N-(2-(5-(3-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(pyridin-4-ylthio)acetamide
CID 44041287
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90241465
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242012
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242161
3-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[3,4-d]triazin-4-one
CID 90242206
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 90242215
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242232
3-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[3,4-d]triazin-4-one
CID 90242240
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 90242280
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
CID 118366771

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one (CID 91885605) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PYUUUNDLKQLJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O2S/c1-11-5-14(20)15(6-16(11)31(30)9-19(21,22)23)27-10-25-17-13(18(27)29)8-28(26-17)12-3-2-4-24-7-12/h2-8,10H,9H2,1H3.
What are the key properties of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 451.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 91885605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).