2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane

C76H78BrF3N10O4 — CID 158241193

About 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane

2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 158241193) has the molecular formula C76H78BrF3N10O4 and a molecular weight of 1332.42 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 158241193
• Molecular Formula: C76H78BrF3N10O4
• Molecular Weight: 1332.42 g/mol
• Exact Mass: 1330.53
• IUPAC Name: 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
• SMILES: C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1Br.Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1C#CC12CC1CN(c1cc(F)cc(C#N)c1)C2.Cc1cccnc1C#CC12CNCC1C2.[C-]#[N+]c1cc(F)cc(F)c1
• InChI: InChI=1S/C20H16FN3.C18H22N2O2.C13H14N2.C12H17NO2.C7H3F2N.C6H6BrN/c1-14-3-2-6-23-19(14)4-5-20-10-16(20)12-24(13-20)18-8-15(11-22)7-17(21)9-18;1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-10-3-2-6-15-12(10)4-5-13-7-11(13)8-14-9-13;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-10-7-3-5(8)2-6(9)4-7;1-5-3-2-4-8-6(5)7/h2-3,6-9,16H,10,12-13H2,1H3;5-6,9,14H,10-12H2,1-4H3;2-3,6,11,14H,7-9H2,1H3;1,9H,6-8H2,2-4H3;2-4H;2-4H,1H3
• InChIKey: GFODPTJKPPEXGL-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 154.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.42
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane (CID 158241193) is 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane is C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1Br.Cc1cccnc1C#CC12CC1CN(C(=O)OC(C)(C)C)C2.Cc1cccnc1C#CC12CC1CN(c1cc(F)cc(C#N)c1)C2.Cc1cccnc1C#CC12CNCC1C2.[C-]#[N+]c1cc(F)cc(F)c1.

What is the InChIKey of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is GFODPTJKPPEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3.C18H22N2O2.C13H14N2.C12H17NO2.C7H3F2N.C6H6BrN/c1-14-3-2-6-23-19(14)4-5-20-10-16(20)12-24(13-20)18-8-15(11-22)7-17(21)9-18;1-13-6-5-9-19-15(13)7-8-18-10-14(18)11-20(12-18)16(21)22-17(2,3)4;1-10-3-2-6-15-12(10)4-5-13-7-11(13)8-14-9-13;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-10-7-3-5(8)2-6(9)4-7;1-5-3-2-4-8-6(5)7/h2-3,6-9,16H,10,12-13H2,1H3;5-6,9,14H,10-12H2,1-4H3;2-3,6,11,14H,7-9H2,1H3;1,9H,6-8H2,2-4H3;2-4H;2-4H,1H3.

What are the key properties of 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane?

2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 1332.42 g/mol, XLogP of 14.17, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 158241193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).