[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate

C14H9BrClF2N3O3 — CID 71845694

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate
SMILESNc1ccc(Cl)nc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C14H9BrClF2N3O3/c15-7-3-6(17)4-8(18)12(7)21-11(22)5-24-14(23)13-9(19)1-2-10(16)20-13/h1-4H,5,19H2,(H,21,22)
InChIKeyCGGIVLOTTPKHOP-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.15
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate (PubChem CID 71845694) has the molecular formula C14H9BrClF2N3O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate
PubChem CID71845694
Molecular FormulaC14H9BrClF2N3O3
Molecular Weight420.60 g/mol
Exact Mass418.95
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate
SMILESNc1ccc(Cl)nc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C14H9BrClF2N3O3/c15-7-3-6(17)4-8(18)12(7)21-11(22)5-24-14(23)13-9(19)1-2-10(16)20-13/h1-4H,5,19H2,(H,21,22)
InChIKeyCGGIVLOTTPKHOP-UHFFFAOYSA-N
XLogP3.15
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55481469
N-(2-bromo-4,6-difluorophenyl)-2-(2,3-dichlorophenoxy)acetamide
CID 17068845
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969696
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23969689
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 41427514
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 41460242
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829659
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
N-(2-bromo-6-chloro-4-fluorophenyl)-3,6-dichloropyridine-2-carboxamide
CID 103867824
2-(2-amino-1,3-thiazol-4-yl)-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 55119831

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate (CID 71845694) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate is Nc1ccc(Cl)nc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate?
The InChIKey is CGGIVLOTTPKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2N3O3/c15-7-3-6(17)4-8(18)12(7)21-11(22)5-24-14(23)13-9(19)1-2-10(16)20-13/h1-4H,5,19H2,(H,21,22).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate is sourced from PubChem (CID 71845694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).