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

C71H79BBrClF4N8O8 — CID 161406063

IUPAC2-(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
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.Cl.Fc1cnc(C2CNC2)c(-c2ccccc2)c1.OB(O)c1ccccc1
InChIInChI=1S/2C19H21FN2O2.C14H13FN2.C13H16BrFN2O2.C6H7BO2.ClH/c2*1-19(2,3)24-18(23)22-11-14(12-22)17-16(9-15(20)10-21-17)13-7-5-4-6-8-13;15-12-6-13(10-4-2-1-3-5-10)14(17-9-12)11-7-16-8-11;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-7(9)6-4-2-1-3-5-6;/h2*4-10,14H,11-12H2,1-3H3;1-6,9,11,16H,7-8H2;4-5,8H,6-7H2,1-3H3;1-5,8-9H;1H
InChIKeyIJIBVPIFBWZTQP-UHFFFAOYSA-N
MW1374.62 g/mol
LogP14.12
Rot. Bonds8

About 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

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 (PubChem CID 161406063) has the molecular formula C71H79BBrClF4N8O8 and a molecular weight of 1374.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161406063
Molecular FormulaC71H79BBrClF4N8O8
Molecular Weight1374.62 g/mol
Exact Mass1372.49
IUPAC Name2-(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
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.Cl.Fc1cnc(C2CNC2)c(-c2ccccc2)c1.OB(O)c1ccccc1
InChIInChI=1S/2C19H21FN2O2.C14H13FN2.C13H16BrFN2O2.C6H7BO2.ClH/c2*1-19(2,3)24-18(23)22-11-14(12-22)17-16(9-15(20)10-21-17)13-7-5-4-6-8-13;15-12-6-13(10-4-2-1-3-5-10)14(17-9-12)11-7-16-8-11;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-7(9)6-4-2-1-3-5-6;/h2*4-10,14H,11-12H2,1-3H3;1-6,9,11,16H,7-8H2;4-5,8H,6-7H2,1-3H3;1-5,8-9H;1H
InChIKeyIJIBVPIFBWZTQP-UHFFFAOYSA-N
XLogP14.12
TPSA192.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001374.62
LogP ≤ 514.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

CID 159950153
CID 159950153
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
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
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
[1-[2-(Azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride
CID 158726477
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
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
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.Cl.Fc1cnc(C2CNC2)c(-c2ccccc2)c1.OB(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IJIBVPIFBWZTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21FN2O2.C14H13FN2.C13H16BrFN2O2.C6H7BO2.ClH/c2*1-19(2,3)24-18(23)22-11-14(12-22)17-16(9-15(20)10-21-17)13-7-5-4-6-8-13;15-12-6-13(10-4-2-1-3-5-10)14(17-9-12)11-7-16-8-11;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-7(9)6-4-2-1-3-5-6;/h2*4-10,14H,11-12H2,1-3H3;1-6,9,11,16H,7-8H2;4-5,8H,6-7H2,1-3H3;1-5,8-9H;1H.
What are the key properties of 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?
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 has a molecular weight of 1374.62 g/mol, XLogP of 14.12, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161406063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).