6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

C41H41F3N6O5S2 — CID 169272413

About 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169272413) has the molecular formula C41H41F3N6O5S2 and a molecular weight of 818.94 g/mol. Its IUPAC name is 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169272413
• Molecular Formula: C41H41F3N6O5S2
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.25
• IUPAC Name: 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)nn3)CC2)cc(-c2cccc(O)c2)c1
• InChI: InChI=1S/C41H41F3N6O5S2/c1-40(2,3)30-23-28(27-8-7-9-31(51)25-27)22-29(24-30)39(53)50-19-17-49(18-20-50)37-15-14-36(46-47-37)38(52)48-57(54,55)33-12-13-35(34(26-33)41(42,43)44)45-16-21-56-32-10-5-4-6-11-32/h4-15,22-26,45,51H,16-21H2,1-3H3,(H,48,52)
• InChIKey: GKUJSCGEUIFJMQ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (CID 169272413) is 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is CC(C)(C)c1cc(C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)nn3)CC2)cc(-c2cccc(O)c2)c1.

What is the InChIKey of 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is GKUJSCGEUIFJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N6O5S2/c1-40(2,3)30-23-28(27-8-7-9-31(51)25-27)22-29(24-30)39(53)50-19-17-49(18-20-50)37-15-14-36(46-47-37)38(52)48-57(54,55)33-12-13-35(34(26-33)41(42,43)44)45-16-21-56-32-10-5-4-6-11-32/h4-15,22-26,45,51H,16-21H2,1-3H3,(H,48,52).

What are the key properties of 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169272413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).