6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane

C114H113BrF11N21O5S2Sn — CID 157458410

About 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane

6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane (PubChem CID 157458410) has the molecular formula C114H113BrF11N21O5S2Sn and a molecular weight of 2329.03 g/mol. Its IUPAC name is 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane.

Molecular Properties

• Compound Name: 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane
• PubChem CID: 157458410
• Molecular Formula: C114H113BrF11N21O5S2Sn
• Molecular Weight: 2329.03 g/mol
• Exact Mass: 2327.67
• IUPAC Name: 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3ccc(N)nn3)n1)c1nnc(-c3c(F)cccc3F)cc12.CC1(C)[C@H]2CC[C@]1(c1cccc(-c3ccc(NS(C)(=O)=O)nn3)n1)c1nnc(-c3c(F)cccc3F)cc12.CC1(C)[C@H]2CC[C@]1(c1cccc(OS(=O)(=O)C(F)(F)F)n1)c1nnc(-c3c(F)cccc3F)cc12.CCCC[Sn](CCCC)(CCCC)c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.Nc1ccc(Br)nn1
• InChI: InChI=1S/C27H24F2N6O2S.C26H22F2N6.C23H18F5N3O3S.C22H18F2N3.C4H4BrN3.3C4H9.Sn/c1-26(2)16-12-13-27(26,25-15(16)14-21(32-34-25)24-17(28)6-4-7-18(24)29)22-9-5-8-19(30-22)20-10-11-23(33-31-20)35-38(3,36)37;1-25(2)15-11-12-26(25,21-8-4-7-18(30-21)19-9-10-22(29)33-31-19)24-14(15)13-20(32-34-24)23-16(27)5-3-6-17(23)28;1-21(2)13-9-10-22(21,17-7-4-8-18(29-17)34-35(32,33)23(26,27)28)20-12(13)11-16(30-31-20)19-14(24)5-3-6-15(19)25;1-21(2)14-9-10-22(21,18-8-3-4-11-25-18)20-13(14)12-17(26-27-20)19-15(23)6-5-7-16(19)24;5-3-1-2-4(6)8-7-3;3*1-3-4-2;/h4-11,14,16H,12-13H2,1-3H3,(H,33,35);3-10,13,15H,11-12H2,1-2H3,(H2,29,33);3-8,11,13H,9-10H2,1-2H3;3-8,12,14H,9-10H2,1-2H3;1-2H,(H2,6,8);3*1,3-4H2,2H3;/t16-,27-;15-,26-;13-,22-;14-,22-;;;;;/m0000...../s1
• InChIKey: BTQDVKIPQIMDTM-PVIAEIIVSA-N
• XLogP: 25.05
• TPSA: 373.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.03
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane?

The IUPAC name of 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane (CID 157458410) is 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane.

What is the SMILES notation for 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane?

The canonical SMILES for 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3ccc(N)nn3)n1)c1nnc(-c3c(F)cccc3F)cc12.CC1(C)[C@H]2CC[C@]1(c1cccc(-c3ccc(NS(C)(=O)=O)nn3)n1)c1nnc(-c3c(F)cccc3F)cc12.CC1(C)[C@H]2CC[C@]1(c1cccc(OS(=O)(=O)C(F)(F)F)n1)c1nnc(-c3c(F)cccc3F)cc12.CCCC[Sn](CCCC)(CCCC)c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.Nc1ccc(Br)nn1.

What is the InChIKey of 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane?

The InChIKey is BTQDVKIPQIMDTM-PVIAEIIVSA-N. The full InChI is InChI=1S/C27H24F2N6O2S.C26H22F2N6.C23H18F5N3O3S.C22H18F2N3.C4H4BrN3.3C4H9.Sn/c1-26(2)16-12-13-27(26,25-15(16)14-21(32-34-25)24-17(28)6-4-7-18(24)29)22-9-5-8-19(30-22)20-10-11-23(33-31-20)35-38(3,36)37;1-25(2)15-11-12-26(25,21-8-4-7-18(30-21)19-9-10-22(29)33-31-19)24-14(15)13-20(32-34-24)23-16(27)5-3-6-17(23)28;1-21(2)13-9-10-22(21,17-7-4-8-18(29-17)34-35(32,33)23(26,27)28)20-12(13)11-16(30-31-20)19-14(24)5-3-6-15(19)25;1-21(2)14-9-10-22(21,18-8-3-4-11-25-18)20-13(14)12-17(26-27-20)19-15(23)6-5-7-16(19)24;5-3-1-2-4(6)8-7-3;3*1-3-4-2;/h4-11,14,16H,12-13H2,1-3H3,(H,33,35);3-10,13,15H,11-12H2,1-2H3,(H2,29,33);3-8,11,13H,9-10H2,1-2H3;3-8,12,14H,9-10H2,1-2H3;1-2H,(H2,6,8);3*1,3-4H2,2H3;/t16-,27-;15-,26-;13-,22-;14-,22-;;;;;/m0000...../s1.

What are the key properties of 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane?

6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane has a molecular weight of 2329.03 g/mol, XLogP of 25.05, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridazin-3-amine;6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-amine;N-[6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyridazin-3-yl]methanesulfonamide;[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl] trifluoromethanesulfonate;tributyl-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]stannane is sourced from PubChem (CID 157458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).