4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C17H12FN5O3 — CID 169329441

IUPAC4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nccn1-c1ccc(F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H12FN5O3/c1-8-20-4-5-22(8)11-3-2-9(18)6-12(11)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26)
InChIKeyYZTVTDFBQYCCTR-UHFFFAOYSA-N
MW353.31 g/mol
LogP0.94
Rot. Bonds2

About 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329441) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329441
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nccn1-c1ccc(F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H12FN5O3/c1-8-20-4-5-22(8)11-3-2-9(18)6-12(11)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26)
InChIKeyYZTVTDFBQYCCTR-UHFFFAOYSA-N
XLogP0.94
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 50.94
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-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328915
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330008
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-amino-5-(4-imidazol-1-yl-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328764
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-amino-5-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331161
tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 169329640
5-fluoro-2-(2-methylimidazol-1-yl)benzaldehyde
CID 43313022

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329441) is 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1nccn1-c1ccc(F)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is YZTVTDFBQYCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c1-8-20-4-5-22(8)11-3-2-9(18)6-12(11)23-13(24)7-10-14(15(23)19)17(26)21-16(10)25/h2-7H,19H2,1H3,(H,21,25,26).
What are the key properties of 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 353.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).