3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

C58H46BBrF8N16O6 — CID 160707297

About 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (PubChem CID 160707297) has the molecular formula C58H46BBrF8N16O6 and a molecular weight of 1305.81 g/mol. Its IUPAC name is 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• PubChem CID: 160707297
• Molecular Formula: C58H46BBrF8N16O6
• Molecular Weight: 1305.81 g/mol
• Exact Mass: 1304.29
• IUPAC Name: 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• SMILES: O=C(Nc1ccc(-n2nc(-c3ccc(N4CCOCC4)nc3)cc2C(F)(F)F)nn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3ccc(N4CCOCC4)nc3)cc2C(F)(F)F)nn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C29H22F4N8O2.C24H19BrF3N7O2.C5H5BFNO2/c30-24-6-4-20(16-34-24)18-2-1-3-19(14-18)28(42)36-25-7-9-27(38-37-25)41-23(29(31,32)33)15-22(39-41)21-5-8-26(35-17-21)40-10-12-43-13-11-40;25-17-3-1-2-15(12-17)23(36)30-20-5-7-22(32-31-20)35-19(24(26,27)28)13-18(33-35)16-4-6-21(29-14-16)34-8-10-37-11-9-34;7-5-2-1-4(3-8-5)6(9)10/h1-9,14-17H,10-13H2,(H,36,37,42);1-7,12-14H,8-11H2,(H,30,31,36);1-3,9-10H
• InChIKey: RRJWZMVCXMCRNS-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 262.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The IUPAC name of 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (CID 160707297) is 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

What is the SMILES notation for 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The canonical SMILES for 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is O=C(Nc1ccc(-n2nc(-c3ccc(N4CCOCC4)nc3)cc2C(F)(F)F)nn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3ccc(N4CCOCC4)nc3)cc2C(F)(F)F)nn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The InChIKey is RRJWZMVCXMCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N8O2.C24H19BrF3N7O2.C5H5BFNO2/c30-24-6-4-20(16-34-24)18-2-1-3-19(14-18)28(42)36-25-7-9-27(38-37-25)41-23(29(31,32)33)15-22(39-41)21-5-8-26(35-17-21)40-10-12-43-13-11-40;25-17-3-1-2-15(12-17)23(36)30-20-5-7-22(32-31-20)35-19(24(26,27)28)13-18(33-35)16-4-6-21(29-14-16)34-8-10-37-11-9-34;7-5-2-1-4(3-8-5)6(9)10/h1-9,14-17H,10-13H2,(H,36,37,42);1-7,12-14H,8-11H2,(H,30,31,36);1-3,9-10H.

What are the key properties of 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide has a molecular weight of 1305.81 g/mol, XLogP of 8.53, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[6-[3-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 160707297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).