5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine

C41H36BBrClF3N12O2 — CID 159239361

About 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine

5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine (PubChem CID 159239361) has the molecular formula C41H36BBrClF3N12O2 and a molecular weight of 911.98 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine
• PubChem CID: 159239361
• Molecular Formula: C41H36BBrClF3N12O2
• Molecular Weight: 911.98 g/mol
• Exact Mass: 910.20
• IUPAC Name: 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine
• SMILES: CC1(C)OB(c2cnc(F)c(N)c2)OC1(C)C.Clc1ccc2c(n1)[nH]c1ccncc12.Nc1cc(-c2ccc3c(n2)[nH]c2ccncc23)cnc1F.Nc1cc(Br)cnc1F
• InChI: InChI=1S/C15H10FN5.C11H16BFN2O2.C10H6ClN3.C5H4BrFN2/c16-14-11(17)5-8(6-19-14)12-2-1-9-10-7-18-4-3-13(10)21-15(9)20-12;1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;6-3-1-4(8)5(7)9-2-3/h1-7H,17H2,(H,20,21);5-6H,14H2,1-4H3;1-5H,(H,13,14);1-2H,8H2
• InChIKey: KTWOJIIMBQKRMU-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 218.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.98
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine?

The IUPAC name of 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine (CID 159239361) is 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine.

What is the SMILES notation for 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine?

The canonical SMILES for 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine is CC1(C)OB(c2cnc(F)c(N)c2)OC1(C)C.Clc1ccc2c(n1)[nH]c1ccncc12.Nc1cc(-c2ccc3c(n2)[nH]c2ccncc23)cnc1F.Nc1cc(Br)cnc1F.

What is the InChIKey of 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine?

The InChIKey is KTWOJIIMBQKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5.C11H16BFN2O2.C10H6ClN3.C5H4BrFN2/c16-14-11(17)5-8(6-19-14)12-2-1-9-10-7-18-4-3-13(10)21-15(9)20-12;1-10(2)11(3,4)17-12(16-10)7-5-8(14)9(13)15-6-7;11-9-2-1-6-7-5-12-4-3-8(7)13-10(6)14-9;6-3-1-4(8)5(7)9-2-3/h1-7H,17H2,(H,20,21);5-6H,14H2,1-4H3;1-5H,(H,13,14);1-2H,8H2.

What are the key properties of 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine?

5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine has a molecular weight of 911.98 g/mol, XLogP of 8.33, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoropyridin-3-amine;11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;2-fluoro-5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-3-amine is sourced from PubChem (CID 159239361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).