tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

C18H18Br2F2N2O2 — CID 90290190

IUPACtert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)23-14(16-13(19)4-5-15(20)24-16)8-10-6-11(21)9-12(22)7-10/h4-7,9,14H,8H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyXKLGEKSJSJYONN-AWEZNQCLSA-N
MW492.16 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90290190) has the molecular formula C18H18Br2F2N2O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90290190
Molecular FormulaC18H18Br2F2N2O2
Molecular Weight492.16 g/mol
Exact Mass489.97
IUPAC Nametert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)23-14(16-13(19)4-5-15(20)24-16)8-10-6-11(21)9-12(22)7-10/h4-7,9,14H,8H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyXKLGEKSJSJYONN-AWEZNQCLSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
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-[(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
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
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
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90290190) is tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is XKLGEKSJSJYONN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)23-14(16-13(19)4-5-15(20)24-16)8-10-6-11(21)9-12(22)7-10/h4-7,9,14H,8H2,1-3H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 492.16 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90290190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).