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

C18H18Br2F2N2O2 — CID 90280386

IUPACtert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-14(19)4-5-15(20)23-16)7-6-11-8-12(21)10-13(22)9-11/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQODUWMJLCSEJBN-UHFFFAOYSA-N
MW492.16 g/mol
LogP5.87
Rot. Bonds4

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

tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90280386) has the molecular formula C18H18Br2F2N2O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90280386
Molecular FormulaC18H18Br2F2N2O2
Molecular Weight492.16 g/mol
Exact Mass489.97
IUPAC Nametert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-14(19)4-5-15(20)23-16)7-6-11-8-12(21)10-13(22)9-11/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQODUWMJLCSEJBN-UHFFFAOYSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-bromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185038
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
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
CID 91247283
tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 145176180
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
CID 141315223
tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
CID 161096771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate (CID 90280386) is tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is QODUWMJLCSEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2F2N2O2/c1-18(2,3)26-17(25)24(16-14(19)4-5-15(20)23-16)7-6-11-8-12(21)10-13(22)9-11/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 492.16 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90280386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).