3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

C46H28BBrF8N14O4S2 — CID 159753538

About 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide

3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (PubChem CID 159753538) has the molecular formula C46H28BBrF8N14O4S2 and a molecular weight of 1147.66 g/mol. Its IUPAC name is 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• PubChem CID: 159753538
• Molecular Formula: C46H28BBrF8N14O4S2
• Molecular Weight: 1147.66 g/mol
• Exact Mass: 1146.10
• IUPAC Name: 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
• SMILES: O=C(Nc1ccc(-n2nc(-c3nccs3)cc2C(F)(F)F)nn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3nccs3)cc2C(F)(F)F)nn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C23H13F4N7OS.C18H10BrF3N6OS.C5H5BFNO2/c24-18-5-4-15(12-29-18)13-2-1-3-14(10-13)21(35)30-19-6-7-20(32-31-19)34-17(23(25,26)27)11-16(33-34)22-28-8-9-36-22;19-11-3-1-2-10(8-11)16(29)24-14-4-5-15(26-25-14)28-13(18(20,21)22)9-12(27-28)17-23-6-7-30-17;7-5-2-1-4(3-8-5)6(9)10/h1-12H,(H,30,31,35);1-9H,(H,24,25,29);1-3,9-10H
• InChIKey: NDYOVKDBQSTWHK-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 237.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.66
LogP ≤ 5	8.98
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-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The IUPAC name of 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide (CID 159753538) is 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide.

What is the SMILES notation for 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The canonical SMILES for 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is O=C(Nc1ccc(-n2nc(-c3nccs3)cc2C(F)(F)F)nn1)c1cccc(-c2ccc(F)nc2)c1.O=C(Nc1ccc(-n2nc(-c3nccs3)cc2C(F)(F)F)nn1)c1cccc(Br)c1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

The InChIKey is NDYOVKDBQSTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N7OS.C18H10BrF3N6OS.C5H5BFNO2/c24-18-5-4-15(12-29-18)13-2-1-3-14(10-13)21(35)30-19-6-7-20(32-31-19)34-17(23(25,26)27)11-16(33-34)22-28-8-9-36-22;19-11-3-1-2-10(8-11)16(29)24-14-4-5-15(26-25-14)28-13(18(20,21)22)9-12(27-28)17-23-6-7-30-17;7-5-2-1-4(3-8-5)6(9)10/h1-12H,(H,30,31,35);1-9H,(H,24,25,29);1-3,9-10H.

What are the key properties of 3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide?

3-bromo-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide has a molecular weight of 1147.66 g/mol, XLogP of 8.98, 10 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-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(6-fluoro-3-pyridinyl)boronic acid;3-(6-fluoro-3-pyridinyl)-N-[6-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide is sourced from PubChem (CID 159753538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).