[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid

C18H20BBrF2N2O4 — CID 90375598

IUPAC[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O
InChIInChI=1S/C18H20BBrF2N2O4/c1-18(2,3)28-17(25)23-14(8-10-6-11(21)9-12(22)7-10)16-13(19(26)27)4-5-15(20)24-16/h4-7,9,14,26-27H,8H2,1-3H3,(H,23,25)
InChIKeyHQDCNTAQVNNQFF-UHFFFAOYSA-N
MW457.08 g/mol
LogP2.61
Rot. Bonds5

About [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid

[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid (PubChem CID 90375598) has the molecular formula C18H20BBrF2N2O4 and a molecular weight of 457.08 g/mol. Its IUPAC name is [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
PubChem CID90375598
Molecular FormulaC18H20BBrF2N2O4
Molecular Weight457.08 g/mol
Exact Mass456.07
IUPAC Name[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O
InChIInChI=1S/C18H20BBrF2N2O4/c1-18(2,3)28-17(25)23-14(8-10-6-11(21)9-12(22)7-10)16-13(19(26)27)4-5-15(20)24-16/h4-7,9,14,26-27H,8H2,1-3H3,(H,23,25)
InChIKeyHQDCNTAQVNNQFF-UHFFFAOYSA-N
XLogP2.61
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.08
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216
tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
CID 162530480
tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 175285663
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
CID 154629000
tert-butyl N-[(1S)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate;tert-butyl N-[(1R)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 157189796
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 154628975
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid (CID 90375598) is [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O.
What is the InChIKey of [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is HQDCNTAQVNNQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BBrF2N2O4/c1-18(2,3)28-17(25)23-14(8-10-6-11(21)9-12(22)7-10)16-13(19(26)27)4-5-15(20)24-16/h4-7,9,14,26-27H,8H2,1-3H3,(H,23,25).
What are the key properties of [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid?
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 457.08 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 90375598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).