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

C14H7BrF3N3O4 — CID 169326969

IUPAC4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(OC(F)(F)F)ccc1Br)C(=O)NC2=O
InChIInChI=1S/C14H7BrF3N3O4/c15-7-2-1-5(25-14(16,17)18)3-8(7)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24)
InChIKeyXSHHRJWEQFEPIV-UHFFFAOYSA-N
MW418.13 g/mol
LogP1.96
Rot. Bonds2

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

4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326969) has the molecular formula C14H7BrF3N3O4 and a molecular weight of 418.13 g/mol. Its IUPAC name is 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326969
Molecular FormulaC14H7BrF3N3O4
Molecular Weight418.13 g/mol
Exact Mass416.96
IUPAC Name4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(OC(F)(F)F)ccc1Br)C(=O)NC2=O
InChIInChI=1S/C14H7BrF3N3O4/c15-7-2-1-5(25-14(16,17)18)3-8(7)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24)
InChIKeyXSHHRJWEQFEPIV-UHFFFAOYSA-N
XLogP1.96
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326969) is 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(OC(F)(F)F)ccc1Br)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XSHHRJWEQFEPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3N3O4/c15-7-2-1-5(25-14(16,17)18)3-8(7)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24).
What are the key properties of 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 418.13 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).