2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane

C74H78BrF3N14O6 — CID 159267789

About 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane

2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane (PubChem CID 159267789) has the molecular formula C74H78BrF3N14O6 and a molecular weight of 1396.43 g/mol. Its IUPAC name is 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane
• PubChem CID: 159267789
• Molecular Formula: C74H78BrF3N14O6
• Molecular Weight: 1396.43 g/mol
• Exact Mass: 1394.54
• IUPAC Name: 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane
• SMILES: Brc1cnccn1.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2cnccn2)C1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2cnccn2)C1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3cnccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1
• InChI: InChI=1S/C18H13FN4.2C16H19N3O2.C12H17NO2.C7H3F2N.C4H3BrN2.CH4/c19-15-5-13(9-20)6-17(7-15)23-11-14-8-18(14,12-23)2-1-16-10-21-3-4-22-16;2*1-15(2,3)21-14(20)19-10-12-8-16(12,11-19)5-4-13-9-17-6-7-18-13;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;5-4-3-6-1-2-7-4;/h3-7,10,14H,8,11-12H2;2*6-7,9,12H,8,10-11H2,1-3H3;1,9H,6-8H2,2-4H3;2-4H;1-3H;1H4
• InChIKey: KXIBKZVINLLFPP-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 223.13 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.43
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane?

The IUPAC name of 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane (CID 159267789) is 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane.

What is the SMILES notation for 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane?

The canonical SMILES for 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane is Brc1cnccn1.C.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2cnccn2)C1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2cnccn2)C1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3cnccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1.

What is the InChIKey of 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane?

The InChIKey is KXIBKZVINLLFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4.2C16H19N3O2.C12H17NO2.C7H3F2N.C4H3BrN2.CH4/c19-15-5-13(9-20)6-17(7-15)23-11-14-8-18(14,12-23)2-1-16-10-21-3-4-22-16;2*1-15(2,3)21-14(20)19-10-12-8-16(12,11-19)5-4-13-9-17-6-7-18-13;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;5-4-3-6-1-2-7-4;/h3-7,10,14H,8,11-12H2;2*6-7,9,12H,8,10-11H2,1-3H3;1,9H,6-8H2,2-4H3;2-4H;1-3H;1H4.

What are the key properties of 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane?

2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane has a molecular weight of 1396.43 g/mol, XLogP of 12.80, 1 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyrazine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;bis(tert-butyl 1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate);1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrazin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;methane is sourced from PubChem (CID 159267789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).