[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

C16H13BrClFN2O3 — CID 23860478

IUPAC[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrClFN2O3/c1-2-13(24-16(23)10-4-3-7-20-14(10)18)15(22)21-12-6-5-9(17)8-11(12)19/h3-8,13H,2H2,1H3,(H,21,22)
InChIKeyFXSDTAAYEOHPPI-UHFFFAOYSA-N
MW415.65 g/mol
LogP4.21
Rot. Bonds5

About [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23860478) has the molecular formula C16H13BrClFN2O3 and a molecular weight of 415.65 g/mol. Its IUPAC name is [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID23860478
Molecular FormulaC16H13BrClFN2O3
Molecular Weight415.65 g/mol
Exact Mass413.98
IUPAC Name[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrClFN2O3/c1-2-13(24-16(23)10-4-3-7-20-14(10)18)15(22)21-12-6-5-9(17)8-11(12)19/h3-8,13H,2H2,1H3,(H,21,22)
InChIKeyFXSDTAAYEOHPPI-UHFFFAOYSA-N
XLogP4.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate 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

[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23745021
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23944297
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylphenoxy)butanamide
CID 9179669
N-(4-bromo-2-fluorophenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 132656992
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (CID 23860478) is [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is CCC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is FXSDTAAYEOHPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2O3/c1-2-13(24-16(23)10-4-3-7-20-14(10)18)15(22)21-12-6-5-9(17)8-11(12)19/h3-8,13H,2H2,1H3,(H,21,22).
What are the key properties of [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 415.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23860478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).