[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H11BrF2N2O3 — CID 50926048

IUPAC[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)cc1F
InChIInChI=1S/C15H11BrF2N2O3/c16-11-3-10(5-19-7-11)15(22)23-8-14(21)20-6-9-1-2-12(17)4-13(9)18/h1-5,7H,6,8H2,(H,20,21)
InChIKeyWPRLJBDFRNIZPY-UHFFFAOYSA-N
MW385.16 g/mol
LogP2.60
Rot. Bonds5

About [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 50926048) has the molecular formula C15H11BrF2N2O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID50926048
Molecular FormulaC15H11BrF2N2O3
Molecular Weight385.16 g/mol
Exact Mass383.99
IUPAC Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)cc1F
InChIInChI=1S/C15H11BrF2N2O3/c16-11-3-10(5-19-7-11)15(22)23-8-14(21)20-6-9-1-2-12(17)4-13(9)18/h1-5,7H,6,8H2,(H,20,21)
InChIKeyWPRLJBDFRNIZPY-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926049
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
CID 50926035
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
CID 8871549
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2488868
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 50926048) is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)cc1F.
What is the InChIKey of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is WPRLJBDFRNIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O3/c16-11-3-10(5-19-7-11)15(22)23-8-14(21)20-6-9-1-2-12(17)4-13(9)18/h1-5,7H,6,8H2,(H,20,21).
What are the key properties of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 385.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 50926048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).