4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H9BrFN3O3 — CID 169328473

IUPAC4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc(Br)c1F
InChIInChI=1S/C14H9BrFN3O3/c1-5-2-6(3-8(15)11(5)16)19-9(20)4-7-10(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,18,21,22)
InChIKeyPVURJXBKMLNSPO-UHFFFAOYSA-N
MW366.15 g/mol
LogP1.51
Rot. Bonds1

About 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328473) has the molecular formula C14H9BrFN3O3 and a molecular weight of 366.15 g/mol. Its IUPAC name is 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328473
Molecular FormulaC14H9BrFN3O3
Molecular Weight366.15 g/mol
Exact Mass364.98
IUPAC Name4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc(Br)c1F
InChIInChI=1S/C14H9BrFN3O3/c1-5-2-6(3-8(15)11(5)16)19-9(20)4-7-10(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,18,21,22)
InChIKeyPVURJXBKMLNSPO-UHFFFAOYSA-N
XLogP1.51
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-amino-5-(3-bromo-5-chloro-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328241
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
4-amino-5-(2,4-dibromo-3-fluoro-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330913
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
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-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328473) is 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc(Br)c1F.
What is the InChIKey of 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PVURJXBKMLNSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O3/c1-5-2-6(3-8(15)11(5)16)19-9(20)4-7-10(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,18,21,22).
What are the key properties of 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 366.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).