4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H10F3N3O5 — CID 169330571

IUPAC4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(C(F)(F)F)cc3c1Oc1ccccc1O3)C(=O)NC2=O
InChIInChI=1S/C20H10F3N3O5/c21-20(22,23)8-5-10(16-13(6-8)30-11-3-1-2-4-12(11)31-16)26-14(27)7-9-15(17(26)24)19(29)25-18(9)28/h1-7H,24H2,(H,25,28,29)
InChIKeyHMKMAFSJOGCADP-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.22
Rot. Bonds1

About 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330571) has the molecular formula C20H10F3N3O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330571
Molecular FormulaC20H10F3N3O5
Molecular Weight429.31 g/mol
Exact Mass429.06
IUPAC Name4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(C(F)(F)F)cc3c1Oc1ccccc1O3)C(=O)NC2=O
InChIInChI=1S/C20H10F3N3O5/c21-20(22,23)8-5-10(16-13(6-8)30-11-3-1-2-4-12(11)31-16)26-14(27)7-9-15(17(26)24)19(29)25-18(9)28/h1-7H,24H2,(H,25,28,29)
InChIKeyHMKMAFSJOGCADP-UHFFFAOYSA-N
XLogP3.22
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]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

Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328885
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 169329964
4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328558
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328750
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331161
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330571) is 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(C(F)(F)F)cc3c1Oc1ccccc1O3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HMKMAFSJOGCADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3N3O5/c21-20(22,23)8-5-10(16-13(6-8)30-11-3-1-2-4-12(11)31-16)26-14(27)7-9-15(17(26)24)19(29)25-18(9)28/h1-7H,24H2,(H,25,28,29).
What are the key properties of 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 429.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).