ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate

C16H11BrFN3O5 — CID 169328463

IUPACethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Br)c1
InChIInChI=1S/C16H11BrFN3O5/c1-2-26-16(25)6-3-8(17)12(9(18)4-6)21-10(22)5-7-11(13(21)19)15(24)20-14(7)23/h3-5H,2,19H2,1H3,(H,20,23,24)
InChIKeyWXYPBBICPUFVDI-UHFFFAOYSA-N
MW424.18 g/mol
LogP1.38
Rot. Bonds3

About ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate (PubChem CID 169328463) has the molecular formula C16H11BrFN3O5 and a molecular weight of 424.18 g/mol. Its IUPAC name is ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate
PubChem CID169328463
Molecular FormulaC16H11BrFN3O5
Molecular Weight424.18 g/mol
Exact Mass422.99
IUPAC Nameethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Br)c1
InChIInChI=1S/C16H11BrFN3O5/c1-2-26-16(25)6-3-8(17)12(9(18)4-6)21-10(22)5-7-11(13(21)19)15(24)20-14(7)23/h3-5H,2,19H2,1H3,(H,20,23,24)
InChIKeyWXYPBBICPUFVDI-UHFFFAOYSA-N
XLogP1.38
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 51.38
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

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225
4-amino-5-(4-bromo-2,6-diethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327103
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
CID 169328237
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327157
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate?
The IUPAC name of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate (CID 169328463) is ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate.
What is the SMILES notation for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate?
The canonical SMILES for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate is CCOC(=O)c1cc(F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Br)c1.
What is the InChIKey of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate?
The InChIKey is WXYPBBICPUFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O5/c1-2-26-16(25)6-3-8(17)12(9(18)4-6)21-10(22)5-7-11(13(21)19)15(24)20-14(7)23/h3-5H,2,19H2,1H3,(H,20,23,24).
What are the key properties of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate?
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate has a molecular weight of 424.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate is sourced from PubChem (CID 169328463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).