tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid

C64H75BBrF3N6O6 — CID 158630863

IUPACtert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cc1ccc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2F)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H27FN2O2.C18H19FN2.C16H20BrFN2O2.C7H9BO2/c1-14-5-7-15(8-6-14)19-11-16(13-25-21(19)24)18-12-17-9-10-20(18)26(17)22(27)28-23(2,3)4;1-11-2-4-12(5-3-11)16-8-13(10-20-18(16)19)15-9-14-6-7-17(15)21-14;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-6-2-4-7(5-3-6)8(9)10/h5-8,11,13,17-18,20H,9-10,12H2,1-4H3;2-5,8,10,14-15,17,21H,6-7,9H2,1H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,9-10H,1H3
InChIKeyHZEFZWWVHAVHTC-UHFFFAOYSA-N
MW1172.05 g/mol
LogP13.17
Rot. Bonds6

About tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid (PubChem CID 158630863) has the molecular formula C64H75BBrF3N6O6 and a molecular weight of 1172.05 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid
PubChem CID158630863
Molecular FormulaC64H75BBrF3N6O6
Molecular Weight1172.05 g/mol
Exact Mass1170.50
IUPAC Nametert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cc1ccc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2F)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H27FN2O2.C18H19FN2.C16H20BrFN2O2.C7H9BO2/c1-14-5-7-15(8-6-14)19-11-16(13-25-21(19)24)18-12-17-9-10-20(18)26(17)22(27)28-23(2,3)4;1-11-2-4-12(5-3-11)16-8-13(10-20-18(16)19)15-9-14-6-7-17(15)21-14;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-6-2-4-7(5-3-6)8(9)10/h5-8,11,13,17-18,20H,9-10,12H2,1-4H3;2-5,8,10,14-15,17,21H,6-7,9H2,1H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,9-10H,1H3
InChIKeyHZEFZWWVHAVHTC-UHFFFAOYSA-N
XLogP13.17
TPSA150.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.05
LogP ≤ 513.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159589514
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid
CID 161412029
(4-boronophenyl)boronic acid;tert-butyl (2S)-2-[(2-bromo-6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 157323211
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid
CID 158067336
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158712121
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)
CID 159007924
2-(5-Bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;5-iodopyridin-2-amine
CID 159136657
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
6-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]hex-5-yn-1-ol;tert-butyl 7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 160029360
Bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide);tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid;hydrochloride
CID 160137244
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161322942
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid
CID 162226346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid?
The IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid (CID 158630863) is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid?
The canonical SMILES for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cc1ccc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2F)cc1.Cc1ccc(B(O)O)cc1.
What is the InChIKey of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid?
The InChIKey is HZEFZWWVHAVHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2.C18H19FN2.C16H20BrFN2O2.C7H9BO2/c1-14-5-7-15(8-6-14)19-11-16(13-25-21(19)24)18-12-17-9-10-20(18)26(17)22(27)28-23(2,3)4;1-11-2-4-12(5-3-11)16-8-13(10-20-18(16)19)15-9-14-6-7-17(15)21-14;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-6-2-4-7(5-3-6)8(9)10/h5-8,11,13,17-18,20H,9-10,12H2,1-4H3;2-5,8,10,14-15,17,21H,6-7,9H2,1H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,9-10H,1H3.
What are the key properties of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid?
tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid has a molecular weight of 1172.05 g/mol, XLogP of 13.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).