[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid

C19H21BBrF2NO4 — CID 158221967

IUPAC[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O
InChIInChI=1S/C19H21BBrF2NO4/c1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18/h4-5,7-8,10,12,26-27H,6,9H2,1-3H3/t12-/m1/s1
InChIKeyHJHHBSPREBYSSF-GFCCVEGCSA-N
MW456.09 g/mol
LogP2.86
Rot. Bonds6

About [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid

[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid (PubChem CID 158221967) has the molecular formula C19H21BBrF2NO4 and a molecular weight of 456.09 g/mol. Its IUPAC name is [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
PubChem CID158221967
Molecular FormulaC19H21BBrF2NO4
Molecular Weight456.09 g/mol
Exact Mass455.07
IUPAC Name[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O
InChIInChI=1S/C19H21BBrF2NO4/c1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18/h4-5,7-8,10,12,26-27H,6,9H2,1-3H3/t12-/m1/s1
InChIKeyHJHHBSPREBYSSF-GFCCVEGCSA-N
XLogP2.86
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.09
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
CID 157450073
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158054159
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263
tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
CID 159831633
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine
CID 123767101
tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 90280386
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
CID 168916186
CID 153435889
CID 153435889
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid (CID 158221967) is [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O.
What is the InChIKey of [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid?
The InChIKey is HJHHBSPREBYSSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BBrF2NO4/c1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18/h4-5,7-8,10,12,26-27H,6,9H2,1-3H3/t12-/m1/s1.
What are the key properties of [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid?
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid has a molecular weight of 456.09 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 158221967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).