2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H11F2N3O5 — CID 169407912

About 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407912) has the molecular formula C18H11F2N3O5 and a molecular weight of 387.30 g/mol. Its IUPAC name is 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407912
• Molecular Formula: C18H11F2N3O5
• Molecular Weight: 387.30 g/mol
• Exact Mass: 387.07
• IUPAC Name: 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(-c3ccc(F)nc3)ccc2F)c1C(=O)O
• InChI: InChI=1S/C18H11F2N3O5/c19-10-3-1-7(8-2-4-11(20)22-6-8)5-9(10)12-13(17(25)26)15(21)23-16(24)14(12)18(27)28/h1-6H,(H,25,26)(H,27,28)(H3,21,23,24)
• InChIKey: DAJPHMQYQHOBDJ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 146.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.30
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407912) is 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(-c3ccc(F)nc3)ccc2F)c1C(=O)O.

What is the InChIKey of 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is DAJPHMQYQHOBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O5/c19-10-3-1-7(8-2-4-11(20)22-6-8)5-9(10)12-13(17(25)26)15(21)23-16(24)14(12)18(27)28/h1-6H,(H,25,26)(H,27,28)(H3,21,23,24).

What are the key properties of 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 387.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).