3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

C58H46BBrF6N14O6 — CID 158701080

About 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (PubChem CID 158701080) has the molecular formula C58H46BBrF6N14O6 and a molecular weight of 1239.80 g/mol. Its IUPAC name is 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• PubChem CID: 158701080
• Molecular Formula: C58H46BBrF6N14O6
• Molecular Weight: 1239.80 g/mol
• Exact Mass: 1238.29
• IUPAC Name: 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• SMILES: CN(C)C(=O)c1cccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)c1.CN(C)C(=O)c1cccc(B(O)O)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(Br)c1
• InChI: InChI=1S/C29H22F3N7O2.C20H12BrF3N6O.C9H12BNO3/c1-38(2)28(41)21-9-4-7-19(15-21)18-6-3-8-20(14-18)27(40)34-25-11-12-26(36-35-25)39-24(29(30,31)32)16-23(37-39)22-10-5-13-33-17-22;21-14-5-1-3-12(9-14)19(31)26-17-6-7-18(28-27-17)30-16(20(22,23)24)10-15(29-30)13-4-2-8-25-11-13;1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-17H,1-2H3,(H,34,35,40);1-11H,(H,26,27,31);3-6,13-14H,1-2H3
• InChIKey: IHOARXXFQLVGIR-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 252.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.80
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The IUPAC name of 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (CID 158701080) is 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

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

The canonical SMILES for 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is CN(C)C(=O)c1cccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)c1.CN(C)C(=O)c1cccc(B(O)O)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(Br)c1.

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

The InChIKey is IHOARXXFQLVGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O2.C20H12BrF3N6O.C9H12BNO3/c1-38(2)28(41)21-9-4-7-19(15-21)18-6-3-8-20(14-18)27(40)34-25-11-12-26(36-35-25)39-24(29(30,31)32)16-23(37-39)22-10-5-13-33-17-22;21-14-5-1-3-12(9-14)19(31)26-17-6-7-18(28-27-17)30-16(20(22,23)24)10-15(29-30)13-4-2-8-25-11-13;1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-17H,1-2H3,(H,34,35,40);1-11H,(H,26,27,31);3-6,13-14H,1-2H3.

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

3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide has a molecular weight of 1239.80 g/mol, XLogP of 9.19, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;[3-(dimethylcarbamoyl)phenyl]boronic acid;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 158701080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).