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

C19H13F4N5OS — CID 118366791

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C19H13F4N5OS/c1-11-5-14(20)15(6-16(11)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
InChIKeyHUZVOXRBJDWYRH-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.07
Rot. Bonds4

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

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 118366791) has the molecular formula C19H13F4N5OS and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
PubChem CID118366791
Molecular FormulaC19H13F4N5OS
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C19H13F4N5OS/c1-11-5-14(20)15(6-16(11)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
InChIKeyHUZVOXRBJDWYRH-UHFFFAOYSA-N
XLogP4.07
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one (CID 118366791) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)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-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(F)c(-n2cnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HUZVOXRBJDWYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5OS/c1-11-5-14(20)15(6-16(11)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-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 435.41 g/mol, XLogP of 4.07, 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-trifluoroethylsulfanyl)phenyl]-2-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 118366791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).