8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate

C₄₄H₃₂BClF₆N₈O₆ — CID 157316930

About 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate

8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (PubChem CID 157316930) has the molecular formula C₄₄H₃₂BClF₆N₈O₆ and a molecular weight of 929.04 g/mol. Its IUPAC name is 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.

Molecular Properties

• Compound Name: 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
• PubChem CID: 157316930
• Molecular Formula: C₄₄H₃₂BClF₆N₈O₆
• Molecular Weight: 929.04 g/mol
• Exact Mass: 928.21
• IUPAC Name: 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ncccc23)c1
• InChI: InChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4/c1-31-21(30)14-9-7-13(8-10-14)18-19-17(6-3-11-26-19)20(29-28-18)27-16-5-2-4-15(12-16)22(23,24)25;15-12-11-10(5-2-6-19-11)13(22-21-12)20-9-4-1-3-8(7-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3
• InChIKey: BDRYOYNSVUPSAN-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 194.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.04
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?

The IUPAC name of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (CID 157316930) is 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.

What is the SMILES notation for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?

The canonical SMILES for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ncccc23)c1.

What is the InChIKey of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?

The InChIKey is BDRYOYNSVUPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4/c1-31-21(30)14-9-7-13(8-10-14)18-19-17(6-3-11-26-19)20(29-28-18)27-16-5-2-4-15(12-16)22(23,24)25;15-12-11-10(5-2-6-19-11)13(22-21-12)20-9-4-1-3-8(7-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3.

What are the key properties of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?

8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate has a molecular weight of 929.04 g/mol, XLogP of 8.83, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate is sourced from PubChem (CID 157316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157316930 — identifiers, structure, computed properties (public domain)

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