tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine

C69H87BBr3F3N12O8 — CID 160606257

IUPACtert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCN(c2cncc(-c3ccc(F)cc3)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Fc1ccc(-c2cncc(N3CCNCC3)c2)cc1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O2.C15H16FN3.C14H20BrN3O2.C9H18N2O2.C6H6BFO2.C5H3Br2N/c1-20(2,3)26-19(25)24-10-8-23(9-11-24)18-12-16(13-22-14-18)15-4-6-17(21)7-5-15;16-14-3-1-12(2-4-14)13-9-15(11-18-10-13)19-7-5-17-6-8-19;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-3-1-5(2-4-6)7(9)10;6-4-1-5(7)3-8-2-4/h4-7,12-14H,8-11H2,1-3H3;1-4,9-11,17H,5-8H2;8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-4,9-10H;1-3H
InChIKeyREXGDUMQBYRNEL-UHFFFAOYSA-N
MW1520.05 g/mol
LogP12.08
Rot. Bonds6

About tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine

tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine (PubChem CID 160606257) has the molecular formula C69H87BBr3F3N12O8 and a molecular weight of 1520.05 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
PubChem CID160606257
Molecular FormulaC69H87BBr3F3N12O8
Molecular Weight1520.05 g/mol
Exact Mass1516.44
IUPAC Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCN(c2cncc(-c3ccc(F)cc3)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Fc1ccc(-c2cncc(N3CCNCC3)c2)cc1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O2.C15H16FN3.C14H20BrN3O2.C9H18N2O2.C6H6BFO2.C5H3Br2N/c1-20(2,3)26-19(25)24-10-8-23(9-11-24)18-12-16(13-22-14-18)15-4-6-17(21)7-5-15;16-14-3-1-12(2-4-14)13-9-15(11-18-10-13)19-7-5-17-6-8-19;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-3-1-5(2-4-6)7(9)10;6-4-1-5(7)3-8-2-4/h4-7,12-14H,8-11H2,1-3H3;1-4,9-11,17H,5-8H2;8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-4,9-10H;1-3H
InChIKeyREXGDUMQBYRNEL-UHFFFAOYSA-N
XLogP12.08
TPSA214.42 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.05
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine with MolForge

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Related Compounds

3-Bromo-5-methylpyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158092532
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158777105
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 159463288
CID 159950153
CID 159950153
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 160276551
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
tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
CID 171849792
tert-butyl 4-[(5-pyridin-4-ylpyridin-3-yl)amino]piperidine-1-carboxylate;N-(piperidin-3-ylmethyl)-5-pyridin-4-ylpyridin-3-amine;5-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 160559900
2-(Azetidin-3-yl)-3-phenylpyridine;bis(tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 157123938
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
6-(6-bromopyrazin-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(5-bromo-3-pyridinyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;6-[5-(4-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157392379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine?
The IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine (CID 160606257) is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine?
The canonical SMILES for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine is Brc1cncc(Br)c1.CC(C)(C)OC(=O)N1CCN(c2cncc(-c3ccc(F)cc3)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Fc1ccc(-c2cncc(N3CCNCC3)c2)cc1.OB(O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine?
The InChIKey is REXGDUMQBYRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.C15H16FN3.C14H20BrN3O2.C9H18N2O2.C6H6BFO2.C5H3Br2N/c1-20(2,3)26-19(25)24-10-8-23(9-11-24)18-12-16(13-22-14-18)15-4-6-17(21)7-5-15;16-14-3-1-12(2-4-14)13-9-15(11-18-10-13)19-7-5-17-6-8-19;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-3-1-5(2-4-6)7(9)10;6-4-1-5(7)3-8-2-4/h4-7,12-14H,8-11H2,1-3H3;1-4,9-11,17H,5-8H2;8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-4,9-10H;1-3H.
What are the key properties of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine?
tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine has a molecular weight of 1520.05 g/mol, XLogP of 12.08, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine is sourced from PubChem (CID 160606257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).