3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine

C54H56BF6N7O3 — CID 159386263

About 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine

3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine (PubChem CID 159386263) has the molecular formula C54H56BF6N7O3 and a molecular weight of 975.89 g/mol. Its IUPAC name is 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

• Compound Name: 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine
• PubChem CID: 159386263
• Molecular Formula: C54H56BF6N7O3
• Molecular Weight: 975.89 g/mol
• Exact Mass: 975.44
• IUPAC Name: 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine
• SMILES: CC(C)C(C)(c1ccc(-c2ccc(C(F)(F)F)nn2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cc3)C(C)C)nc2)c1
• InChI: InChI=1S/C27H31BF3N3O2.C27H25F3N4O/c1-17(2)26(7,22-14-12-20(16-32-22)28-35-24(3,4)25(5,6)36-28)19-10-8-18(9-11-19)21-13-15-23(34-33-21)27(29,30)31;1-17(2)26(3,24-11-7-19(15-32-24)20-13-22(35-4)16-31-14-20)21-8-5-18(6-9-21)23-10-12-25(34-33-23)27(28,29)30/h8-17H,1-7H3;5-17H,1-4H3
• InChIKey: LLNMQZVEBOYUSM-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 117.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.89
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine?

The IUPAC name of 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine (CID 159386263) is 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine.

What is the SMILES notation for 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine?

The canonical SMILES for 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine is CC(C)C(C)(c1ccc(-c2ccc(C(F)(F)F)nn2)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cc3)C(C)C)nc2)c1.

What is the InChIKey of 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine?

The InChIKey is LLNMQZVEBOYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BF3N3O2.C27H25F3N4O/c1-17(2)26(7,22-14-12-20(16-32-22)28-35-24(3,4)25(5,6)36-28)19-10-8-18(9-11-19)21-13-15-23(34-33-21)27(29,30)31;1-17(2)26(3,24-11-7-19(15-32-24)20-13-22(35-4)16-31-14-20)21-8-5-18(6-9-21)23-10-12-25(34-33-23)27(28,29)30/h8-17H,1-7H3;5-17H,1-4H3.

What are the key properties of 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine?

3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 975.89 g/mol, XLogP of 12.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine;3-[4-[3-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butan-2-yl]phenyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 159386263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).