4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H8F3N3O3S — CID 169331656

IUPAC4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(SC(F)(F)F)c1)C(=O)NC2=O
InChIInChI=1S/C14H8F3N3O3S/c15-14(16,17)24-7-3-1-2-6(4-7)20-9(21)5-8-10(11(20)18)13(23)19-12(8)22/h1-5H,18H2,(H,19,22,23)
InChIKeyQWRFOJGKWCOUOE-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.92
Rot. Bonds2

About 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331656) has the molecular formula C14H8F3N3O3S and a molecular weight of 355.30 g/mol. Its IUPAC name is 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331656
Molecular FormulaC14H8F3N3O3S
Molecular Weight355.30 g/mol
Exact Mass355.02
IUPAC Name4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(SC(F)(F)F)c1)C(=O)NC2=O
InChIInChI=1S/C14H8F3N3O3S/c15-14(16,17)24-7-3-1-2-6(4-7)20-9(21)5-8-10(11(20)18)13(23)19-12(8)22/h1-5H,18H2,(H,19,22,23)
InChIKeyQWRFOJGKWCOUOE-UHFFFAOYSA-N
XLogP1.92
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione 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 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331656) is 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(SC(F)(F)F)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is QWRFOJGKWCOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3S/c15-14(16,17)24-7-3-1-2-6(4-7)20-9(21)5-8-10(11(20)18)13(23)19-12(8)22/h1-5H,18H2,(H,19,22,23).
What are the key properties of 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 355.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).