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

C19H13F4N5O3S — CID 118366771

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4ccc[n+]([O-])c4)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C19H13F4N5O3S/c1-11-5-14(20)15(6-16(11)32(31)9-19(21,22)23)27-10-24-17-13(18(27)29)8-28(25-17)12-3-2-4-26(30)7-12/h2-8,10H,9H2,1H3
InChIKeyPVVBZXXANBWLJW-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.32
Rot. Bonds4

About 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

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 (PubChem CID 118366771) has the molecular formula C19H13F4N5O3S and a molecular weight of 467.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID118366771
Molecular FormulaC19H13F4N5O3S
Molecular Weight467.40 g/mol
Exact Mass467.07
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4ccc[n+]([O-])c4)cc3c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C19H13F4N5O3S/c1-11-5-14(20)15(6-16(11)32(31)9-19(21,22)23)27-10-24-17-13(18(27)29)8-28(25-17)12-3-2-4-26(30)7-12/h2-8,10H,9H2,1H3
InChIKeyPVVBZXXANBWLJW-UHFFFAOYSA-N
XLogP2.32
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(-n2cnc3nn(-c4ccc[n+]([O-])c4)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-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PVVBZXXANBWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O3S/c1-11-5-14(20)15(6-16(11)32(31)9-19(21,22)23)27-10-24-17-13(18(27)29)8-28(25-17)12-3-2-4-26(30)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-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one?
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 has a molecular weight of 467.40 g/mol, XLogP of 2.32, 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-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 118366771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).