[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C15H11BrClFN2O3 — CID 50926049

IUPAC[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFN2O3/c16-11-4-10(6-19-7-11)15(22)23-8-14(21)20-5-9-1-2-13(18)12(17)3-9/h1-4,6-7H,5,8H2,(H,20,21)
InChIKeySZFVCSNNNQJNDT-UHFFFAOYSA-N
MW401.62 g/mol
LogP3.11
Rot. Bonds5

About [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 50926049) has the molecular formula C15H11BrClFN2O3 and a molecular weight of 401.62 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID50926049
Molecular FormulaC15H11BrClFN2O3
Molecular Weight401.62 g/mol
Exact Mass399.96
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFN2O3/c16-11-4-10(6-19-7-11)15(22)23-8-14(21)20-5-9-1-2-13(18)12(17)3-9/h1-4,6-7H,5,8H2,(H,20,21)
InChIKeySZFVCSNNNQJNDT-UHFFFAOYSA-N
XLogP3.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926048
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 71820659
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 113454158
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 50926049) is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is SZFVCSNNNQJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2O3/c16-11-4-10(6-19-7-11)15(22)23-8-14(21)20-5-9-1-2-13(18)12(17)3-9/h1-4,6-7H,5,8H2,(H,20,21).
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 401.62 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 50926049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).