4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H6F3N3O3 — CID 169326725

IUPAC4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(F)c(F)c1F)C(=O)NC2=O
InChIInChI=1S/C13H6F3N3O3/c14-5-1-2-6(10(16)9(5)15)19-7(20)3-4-8(11(19)17)13(22)18-12(4)21/h1-3H,17H2,(H,18,21,22)
InChIKeyVYBGUBRMGBJNNG-UHFFFAOYSA-N
MW309.20 g/mol
LogP0.72
Rot. Bonds1

About 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326725) has the molecular formula C13H6F3N3O3 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326725
Molecular FormulaC13H6F3N3O3
Molecular Weight309.20 g/mol
Exact Mass309.04
IUPAC Name4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(F)c(F)c1F)C(=O)NC2=O
InChIInChI=1S/C13H6F3N3O3/c14-5-1-2-6(10(16)9(5)15)19-7(20)3-4-8(11(19)17)13(22)18-12(4)21/h1-3H,17H2,(H,18,21,22)
InChIKeyVYBGUBRMGBJNNG-UHFFFAOYSA-N
XLogP0.72
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326725) is 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(F)c(F)c1F)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is VYBGUBRMGBJNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O3/c14-5-1-2-6(10(16)9(5)15)19-7(20)3-4-8(11(19)17)13(22)18-12(4)21/h1-3H,17H2,(H,18,21,22).
What are the key properties of 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 309.20 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).