4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid

C19H14BrF2N3O3 — CID 159419068

About 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 159419068) has the molecular formula C19H14BrF2N3O3 and a molecular weight of 450.24 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
• PubChem CID: 159419068
• Molecular Formula: C19H14BrF2N3O3
• Molecular Weight: 450.24 g/mol
• Exact Mass: 449.02
• IUPAC Name: 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
• SMILES: Cc1cccc(Cn2cc(C(=O)O)c(Nc3ccc(Br)cc3F)c(F)c2=O)n1
• InChI: InChI=1S/C19H14BrF2N3O3/c1-10-3-2-4-12(23-10)8-25-9-13(19(27)28)17(16(22)18(25)26)24-15-6-5-11(20)7-14(15)21/h2-7,9,24H,8H2,1H3,(H,27,28)
• InChIKey: SKSURDAJTTYTKA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.24
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?

The IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 159419068) is 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?

The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid is Cc1cccc(Cn2cc(C(=O)O)c(Nc3ccc(Br)cc3F)c(F)c2=O)n1.

What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?

The InChIKey is SKSURDAJTTYTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N3O3/c1-10-3-2-4-12(23-10)8-25-9-13(19(27)28)17(16(22)18(25)26)24-15-6-5-11(20)7-14(15)21/h2-7,9,24H,8H2,1H3,(H,27,28).

What are the key properties of 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid?

4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 450.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 159419068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).