[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C15H11BrF2N2O3 — CID 46629624

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCC(OC(=O)c1cncc(Br)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11BrF2N2O3/c1-8(23-15(22)9-4-10(16)7-19-6-9)14(21)20-13-3-2-11(17)5-12(13)18/h2-8H,1H3,(H,20,21)
InChIKeyXYUGIMBGNSZBOB-UHFFFAOYSA-N
MW385.16 g/mol
LogP3.31
Rot. Bonds4

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 46629624) has the molecular formula C15H11BrF2N2O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID46629624
Molecular FormulaC15H11BrF2N2O3
Molecular Weight385.16 g/mol
Exact Mass383.99
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCC(OC(=O)c1cncc(Br)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11BrF2N2O3/c1-8(23-15(22)9-4-10(16)7-19-6-9)14(21)20-13-3-2-11(17)5-12(13)18/h2-8H,1H3,(H,20,21)
InChIKeyXYUGIMBGNSZBOB-UHFFFAOYSA-N
XLogP3.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 16522991
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383451
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 46629624) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is CC(OC(=O)c1cncc(Br)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is XYUGIMBGNSZBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O3/c1-8(23-15(22)9-4-10(16)7-19-6-9)14(21)20-13-3-2-11(17)5-12(13)18/h2-8H,1H3,(H,20,21).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 385.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 46629624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).