2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid

C14H7FIN3O5 — CID 169330841

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1c(C(=O)O)ccc(I)c1F)C(=O)NC2=O
InChIInChI=1S/C14H7FIN3O5/c15-9-6(16)2-1-4(14(23)24)10(9)19-7(20)3-5-8(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,23,24)(H,18,21,22)
InChIKeyPXFWEMLCYLKPGM-UHFFFAOYSA-N
MW443.13 g/mol
LogP0.75
Rot. Bonds2

About 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid (PubChem CID 169330841) has the molecular formula C14H7FIN3O5 and a molecular weight of 443.13 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid
PubChem CID169330841
Molecular FormulaC14H7FIN3O5
Molecular Weight443.13 g/mol
Exact Mass442.94
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1c(C(=O)O)ccc(I)c1F)C(=O)NC2=O
InChIInChI=1S/C14H7FIN3O5/c15-9-6(16)2-1-4(14(23)24)10(9)19-7(20)3-5-8(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,23,24)(H,18,21,22)
InChIKeyPXFWEMLCYLKPGM-UHFFFAOYSA-N
XLogP0.75
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.13
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
CID 169327191
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
CID 169328300
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-3-nitrobenzoic acid
CID 169330893
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-iodobenzoate
CID 169331321
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid (CID 169330841) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid is Nc1c2c(cc(=O)n1-c1c(C(=O)O)ccc(I)c1F)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid?
The InChIKey is PXFWEMLCYLKPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FIN3O5/c15-9-6(16)2-1-4(14(23)24)10(9)19-7(20)3-5-8(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,23,24)(H,18,21,22).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid has a molecular weight of 443.13 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 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-fluoro-4-iodobenzoic acid is sourced from PubChem (CID 169330841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).