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

C78H95BBr4ClIN10O10 — CID 157123938

IUPAC2-(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
SMILESBrc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CNC2)cc1
InChIInChI=1S/C19H22N2O2.C14H14N2.2C13H17BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-19(2,3)23-18(22)21-12-15(13-21)17-16(10-7-11-20-17)14-8-5-4-6-9-14;1-2-5-11(6-3-1)13-7-4-8-16-14(13)12-9-15-10-12;2*1-13(2,3)18-12(17)16-7-9(8-16)11-10(14)5-4-6-15-11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-11,15H,12-13H2,1-3H3;1-8,12,15H,9-10H2;2*4-6,9H,7-8H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H
InChIKeyUCAZHNAEKVUJMH-UHFFFAOYSA-N
MW1825.46 g/mol
LogP17.31
Rot. Bonds7

About 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

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 (PubChem CID 157123938) has the molecular formula C78H95BBr4ClIN10O10 and a molecular weight of 1825.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157123938
Molecular FormulaC78H95BBr4ClIN10O10
Molecular Weight1825.46 g/mol
Exact Mass1820.28
IUPAC Name2-(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
SMILESBrc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CNC2)cc1
InChIInChI=1S/C19H22N2O2.C14H14N2.2C13H17BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-19(2,3)23-18(22)21-12-15(13-21)17-16(10-7-11-20-17)14-8-5-4-6-9-14;1-2-5-11(6-3-1)13-7-4-8-16-14(13)12-9-15-10-12;2*1-13(2,3)18-12(17)16-7-9(8-16)11-10(14)5-4-6-15-11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-11,15H,12-13H2,1-3H3;1-8,12,15H,9-10H2;2*4-6,9H,7-8H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H
InChIKeyUCAZHNAEKVUJMH-UHFFFAOYSA-N
XLogP17.31
TPSA235.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.46
LogP ≤ 517.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(Azetidin-3-yl)-2-phenylpyridine;tert-butyl 3-(2-fluoro-3-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(2-phenyl-3-pyridinyl)azetidine-1-carboxylate;2-fluoro-3-iodopyridine;phenylboronic acid;hydrochloride
CID 157637284
tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate
CID 159229476
2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride
CID 159291685
Bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 159594882
1-bromoisoquinoline;tert-butyl 4-isoquinolin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-1-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;deuterioethane;methane;methanol;palladium;1-piperidin-4-ylisoquinoline
CID 159606430
4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
CID 159608187
3-(Azetidin-3-yl)-2-phenylpyridine;tert-butyl 3-(2-fluoro-3-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-(2-phenyl-3-pyridinyl)azetidine-1-carboxylate;2-fluoro-3-iodopyridine;phenylboronic acid;hydrochloride
CID 160081716
2-(Azetidin-3-yl)-3-phenylpyridine;tert-butyl 3-[3-(4-bromophenyl)-2-pyridinyl]azetidine-1-carboxylate;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 160420213
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
3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine
CID 160764668
2-(Azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride
CID 160886264
Bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 161373263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncccc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CNC2)cc1.
What is the InChIKey of 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?
The InChIKey is UCAZHNAEKVUJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C14H14N2.2C13H17BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-19(2,3)23-18(22)21-12-15(13-21)17-16(10-7-11-20-17)14-8-5-4-6-9-14;1-2-5-11(6-3-1)13-7-4-8-16-14(13)12-9-15-10-12;2*1-13(2,3)18-12(17)16-7-9(8-16)11-10(14)5-4-6-15-11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-11,15H,12-13H2,1-3H3;1-8,12,15H,9-10H2;2*4-6,9H,7-8H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H.
What are the key properties of 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?
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 has a molecular weight of 1825.46 g/mol, XLogP of 17.31, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157123938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).