3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

C52H36BBrF8N14O6 — CID 161230706

About 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (PubChem CID 161230706) has the molecular formula C52H36BBrF8N14O6 and a molecular weight of 1195.65 g/mol. Its IUPAC name is 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• PubChem CID: 161230706
• Molecular Formula: C52H36BBrF8N14O6
• Molecular Weight: 1195.65 g/mol
• Exact Mass: 1194.21
• IUPAC Name: 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(NC(=O)c4cccc(-c5ccc(F)nc5)c4)nn3)n2)cn1.COc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(NC(=O)c4cccc(Br)c4)nn3)n2)cn1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C26H17F4N7O2.C21H14BrF3N6O2.C5H5BFNO2/c1-39-24-10-6-18(14-32-24)19-12-20(26(28,29)30)37(36-19)23-9-8-22(34-35-23)33-25(38)16-4-2-3-15(11-16)17-5-7-21(27)31-13-17;1-33-19-8-5-13(11-26-19)15-10-16(21(23,24)25)31(30-15)18-7-6-17(28-29-18)27-20(32)12-3-2-4-14(22)9-12;7-5-2-1-4(3-8-5)6(9)10/h2-14H,1H3,(H,33,34,38);2-11H,1H3,(H,27,28,32);1-3,9-10H
• InChIKey: UYSGQQRDXXRHHL-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 255.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.65
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The IUPAC name of 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (CID 161230706) is 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

What is the SMILES notation for 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The canonical SMILES for 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is COc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(NC(=O)c4cccc(-c5ccc(F)nc5)c4)nn3)n2)cn1.COc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(NC(=O)c4cccc(Br)c4)nn3)n2)cn1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The InChIKey is UYSGQQRDXXRHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N7O2.C21H14BrF3N6O2.C5H5BFNO2/c1-39-24-10-6-18(14-32-24)19-12-20(26(28,29)30)37(36-19)23-9-8-22(34-35-23)33-25(38)16-4-2-3-15(11-16)17-5-7-21(27)31-13-17;1-33-19-8-5-13(11-26-19)15-10-16(21(23,24)25)31(30-15)18-7-6-17(28-29-18)27-20(32)12-3-2-4-14(22)9-12;7-5-2-1-4(3-8-5)6(9)10/h2-14H,1H3,(H,33,34,38);2-11H,1H3,(H,27,28,32);1-3,9-10H.

What are the key properties of 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide has a molecular weight of 1195.65 g/mol, XLogP of 8.87, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 161230706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).