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

C19H14BrF2N3O3 — CID 159419068

IUPAC4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCc1cccc(Cn2cc(C(=O)O)c(Nc3ccc(Br)cc3F)c(F)c2=O)n1
InChIInChI=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)
InChIKeySKSURDAJTTYTKA-UHFFFAOYSA-N
MW450.24 g/mol
LogP4.08
Rot. Bonds5

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 Name4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID159419068
Molecular FormulaC19H14BrF2N3O3
Molecular Weight450.24 g/mol
Exact Mass449.02
IUPAC Name4-(4-bromo-2-fluoroanilino)-5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCc1cccc(Cn2cc(C(=O)O)c(Nc3ccc(Br)cc3F)c(F)c2=O)n1
InChIInChI=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)
InChIKeySKSURDAJTTYTKA-UHFFFAOYSA-N
XLogP4.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

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).