2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile

C14H5Br2FN4O3 — CID 169327158

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
SMILESN#Cc1c(F)c(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H5Br2FN4O3/c15-6-2-7(16)11(5(3-18)10(6)17)21-8(22)1-4-9(12(21)19)14(24)20-13(4)23/h1-2H,19H2,(H,20,23,24)
InChIKeyHHBQSOQLUNOZTA-UHFFFAOYSA-N
MW456.03 g/mol
LogP1.84
Rot. Bonds1

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile (PubChem CID 169327158) has the molecular formula C14H5Br2FN4O3 and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
PubChem CID169327158
Molecular FormulaC14H5Br2FN4O3
Molecular Weight456.03 g/mol
Exact Mass453.87
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
SMILESN#Cc1c(F)c(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H5Br2FN4O3/c15-6-2-7(16)11(5(3-18)10(6)17)21-8(22)1-4-9(12(21)19)14(24)20-13(4)23/h1-2H,19H2,(H,20,23,24)
InChIKeyHHBQSOQLUNOZTA-UHFFFAOYSA-N
XLogP1.84
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
CID 169331383
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327157
4-amino-5-(2,4-dibromo-3-fluoro-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330913
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473
4-amino-5-(5,7-dibromo-1H-indazol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329003
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
CID 169330728
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile (CID 169327158) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile is N#Cc1c(F)c(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile?
The InChIKey is HHBQSOQLUNOZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br2FN4O3/c15-6-2-7(16)11(5(3-18)10(6)17)21-8(22)1-4-9(12(21)19)14(24)20-13(4)23/h1-2H,19H2,(H,20,23,24).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile has a molecular weight of 456.03 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile is sourced from PubChem (CID 169327158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).