5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate

C58H82BBrF3N7O7S — CID 165109081

IUPAC5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCc1ccc(Br)cn1.CCc1ccc(C2=CCC(C)CN2C(=O)OC(C)(C)C)cn1.CCc1ccc(C2=NCC(C)CC2)cn1
InChIInChI=1S/C18H26N2O2.C13H20BNO2.C13H18N2.C7H8BrN.C7H10F3NO3S/c1-6-15-9-8-14(11-19-15)16-10-7-13(2)12-20(16)17(21)22-18(3,4)5;1-6-11-8-7-10(9-15-11)14-16-12(2,3)13(4,5)17-14;1-3-12-6-5-11(9-14-12)13-7-4-10(2)8-15-13;1-2-7-4-3-6(8)5-9-7;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10/h8-11,13H,6-7,12H2,1-5H3;7-9H,6H2,1-5H3;5-6,9-10H,3-4,7-8H2,1-2H3;3-5H,2H2,1H3;3,5,11H,2,4H2,1H3
InChIKeyZQKLZGWMICLDGZ-UHFFFAOYSA-N
MW1169.11 g/mol
LogP12.80
Rot. Bonds9

About 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate

5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate (PubChem CID 165109081) has the molecular formula C58H82BBrF3N7O7S and a molecular weight of 1169.11 g/mol. Its IUPAC name is 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
PubChem CID165109081
Molecular FormulaC58H82BBrF3N7O7S
Molecular Weight1169.11 g/mol
Exact Mass1167.52
IUPAC Name5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCc1ccc(Br)cn1.CCc1ccc(C2=CCC(C)CN2C(=O)OC(C)(C)C)cn1.CCc1ccc(C2=NCC(C)CC2)cn1
InChIInChI=1S/C18H26N2O2.C13H20BNO2.C13H18N2.C7H8BrN.C7H10F3NO3S/c1-6-15-9-8-14(11-19-15)16-10-7-13(2)12-20(16)17(21)22-18(3,4)5;1-6-11-8-7-10(9-15-11)14-16-12(2,3)13(4,5)17-14;1-3-12-6-5-11(9-14-12)13-7-4-10(2)8-15-13;1-2-7-4-3-6(8)5-9-7;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10/h8-11,13H,6-7,12H2,1-5H3;7-9H,6H2,1-5H3;5-6,9-10H,3-4,7-8H2,1-2H3;3-5H,2H2,1H3;3,5,11H,2,4H2,1H3
InChIKeyZQKLZGWMICLDGZ-UHFFFAOYSA-N
XLogP12.80
TPSA167.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.11
LogP ≤ 512.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[(S)-(3-ethenyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate;ethenylboronic acid;(S)-(3-ethenyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 161551107
6-bromo-N-methylpyridin-3-amine;tert-butyl N-(6-bromo-3-pyridinyl)-N-methylcarbamate;tert-butyl 3-methyl-6-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-methyl-6-[(2S,5R)-5-methylpiperidin-2-yl]pyridin-3-amine;N-methyl-6-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridin-3-amine
CID 164981964
CID 165036199
CID 165036199
CID 165092562
CID 165092562
5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
CID 165105867
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
CID 158289115
tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
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2-(Azetidin-3-yl)-5-fluoro-3-phenylpyridine;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-(5-fluoro-3-phenyl-2-pyridinyl)azetidine-1-carboxylate);phenylboronic acid;hydrochloride
CID 161406063
2-bromopyridine;tert-butyl N-[(2-pyridin-2-ylphenyl)methyl]carbamate;tert-butyl N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 161729825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate (CID 165109081) is 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate is CC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCc1ccc(Br)cn1.CCc1ccc(C2=CCC(C)CN2C(=O)OC(C)(C)C)cn1.CCc1ccc(C2=NCC(C)CC2)cn1.
What is the InChIKey of 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is ZQKLZGWMICLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C13H20BNO2.C13H18N2.C7H8BrN.C7H10F3NO3S/c1-6-15-9-8-14(11-19-15)16-10-7-13(2)12-20(16)17(21)22-18(3,4)5;1-6-11-8-7-10(9-15-11)14-16-12(2,3)13(4,5)17-14;1-3-12-6-5-11(9-14-12)13-7-4-10(2)8-15-13;1-2-7-4-3-6(8)5-9-7;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10/h8-11,13H,6-7,12H2,1-5H3;7-9H,6H2,1-5H3;5-6,9-10H,3-4,7-8H2,1-2H3;3-5H,2H2,1H3;3,5,11H,2,4H2,1H3.
What are the key properties of 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 1169.11 g/mol, XLogP of 12.80, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 165109081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).