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

C14H6F3N3O5 — CID 169330603

IUPAC4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3c(cc1F)OC(F)(F)O3)C(=O)NC2=O
InChIInChI=1S/C14H6F3N3O5/c15-5-2-7-8(25-14(16,17)24-7)3-6(5)20-9(21)1-4-10(11(20)18)13(23)19-12(4)22/h1-3H,18H2,(H,19,22,23)
InChIKeyLYZXRFFRUGUWRD-UHFFFAOYSA-N
MW353.21 g/mol
LogP0.76
Rot. Bonds1

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

4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330603) has the molecular formula C14H6F3N3O5 and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330603
Molecular FormulaC14H6F3N3O5
Molecular Weight353.21 g/mol
Exact Mass353.03
IUPAC Name4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3c(cc1F)OC(F)(F)O3)C(=O)NC2=O
InChIInChI=1S/C14H6F3N3O5/c15-5-2-7-8(25-14(16,17)24-7)3-6(5)20-9(21)1-4-10(11(20)18)13(23)19-12(4)22/h1-3H,18H2,(H,19,22,23)
InChIKeyLYZXRFFRUGUWRD-UHFFFAOYSA-N
XLogP0.76
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
CID 169328300
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-[5-(dimethoxymethyl)-2-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331417
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
4-amino-5-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330606
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330603) is 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc3c(cc1F)OC(F)(F)O3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is LYZXRFFRUGUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3O5/c15-5-2-7-8(25-14(16,17)24-7)3-6(5)20-9(21)1-4-10(11(20)18)13(23)19-12(4)22/h1-3H,18H2,(H,19,22,23).
What are the key properties of 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 353.21 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).