(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

C16H12BrClFN3O3 — CID 138594907

IUPAC(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESNc1cc(C2CC(Br)=NO2)nc(C(=O)OCc2ccc(F)cc2)c1Cl
InChIInChI=1S/C16H12BrClFN3O3/c17-13-6-12(25-22-13)11-5-10(20)14(18)15(21-11)16(23)24-7-8-1-3-9(19)4-2-8/h1-5,12H,6-7H2,(H2,20,21)
InChIKeyBEGLHVBEUSTFAA-UHFFFAOYSA-N
MW428.65 g/mol
LogP3.98
Rot. Bonds4

About (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (PubChem CID 138594907) has the molecular formula C16H12BrClFN3O3 and a molecular weight of 428.65 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
PubChem CID138594907
Molecular FormulaC16H12BrClFN3O3
Molecular Weight428.65 g/mol
Exact Mass426.97
IUPAC Name(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESNc1cc(C2CC(Br)=NO2)nc(C(=O)OCc2ccc(F)cc2)c1Cl
InChIInChI=1S/C16H12BrClFN3O3/c17-13-6-12(25-22-13)11-5-10(20)14(18)15(21-11)16(23)24-7-8-1-3-9(19)4-2-8/h1-5,12H,6-7H2,(H2,20,21)
InChIKeyBEGLHVBEUSTFAA-UHFFFAOYSA-N
XLogP3.98
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-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

(4-methylphenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
CID 138594973
benzyl 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoate
CID 58126345
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(4-fluorophenyl)methyl 3-chloropyridine-2-carboxylate
CID 150554414
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(4-tert-butylphenyl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16577218
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
methyl 3-chloro-6-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-4-(methylamino)pyridine-2-carboxylate
CID 138595153
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (CID 138594907) is (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is Nc1cc(C2CC(Br)=NO2)nc(C(=O)OCc2ccc(F)cc2)c1Cl.
What is the InChIKey of (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The InChIKey is BEGLHVBEUSTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3O3/c17-13-6-12(25-22-13)11-5-10(20)14(18)15(21-11)16(23)24-7-8-1-3-9(19)4-2-8/h1-5,12H,6-7H2,(H2,20,21).
What are the key properties of (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
(4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate has a molecular weight of 428.65 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-amino-6-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 138594907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).