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

C14H8FN3O5 — CID 169326984

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)O)cc1F)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O5/c15-7-3-5(14(22)23)1-2-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4H,16H2,(H,22,23)(H,17,20,21)
InChIKeyITGKTZCGUBSTDO-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.14
Rot. Bonds2

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid (PubChem CID 169326984) has the molecular formula C14H8FN3O5 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
PubChem CID169326984
Molecular FormulaC14H8FN3O5
Molecular Weight317.23 g/mol
Exact Mass317.04
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)O)cc1F)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O5/c15-7-3-5(14(22)23)1-2-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4H,16H2,(H,22,23)(H,17,20,21)
InChIKeyITGKTZCGUBSTDO-UHFFFAOYSA-N
XLogP0.14
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
CID 169328300
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722
4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330603
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
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorobenzonitrile
CID 169326937

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid (CID 169326984) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid is Nc1c2c(cc(=O)n1-c1ccc(C(=O)O)cc1F)C(=O)NC2=O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid?
The InChIKey is ITGKTZCGUBSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O5/c15-7-3-5(14(22)23)1-2-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4H,16H2,(H,22,23)(H,17,20,21).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid has a molecular weight of 317.23 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 169326984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).