4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H9FIN3O3 — CID 169329625

IUPAC4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I
InChIInChI=1S/C14H9FIN3O3/c1-5-7(15)2-3-8(11(5)16)19-9(20)4-6-10(12(19)17)14(22)18-13(6)21/h2-4H,17H2,1H3,(H,18,21,22)
InChIKeyVSABSDRRCBJSRK-UHFFFAOYSA-N
MW413.15 g/mol
LogP1.36
Rot. Bonds1

About 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329625) has the molecular formula C14H9FIN3O3 and a molecular weight of 413.15 g/mol. Its IUPAC name is 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329625
Molecular FormulaC14H9FIN3O3
Molecular Weight413.15 g/mol
Exact Mass412.97
IUPAC Name4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I
InChIInChI=1S/C14H9FIN3O3/c1-5-7(15)2-3-8(11(5)16)19-9(20)4-6-10(12(19)17)14(22)18-13(6)21/h2-4H,17H2,1H3,(H,18,21,22)
InChIKeyVSABSDRRCBJSRK-UHFFFAOYSA-N
XLogP1.36
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.15
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329625) is 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1c(F)ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I.
What is the InChIKey of 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is VSABSDRRCBJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FIN3O3/c1-5-7(15)2-3-8(11(5)16)19-9(20)4-6-10(12(19)17)14(22)18-13(6)21/h2-4H,17H2,1H3,(H,18,21,22).
What are the key properties of 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 413.15 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).