6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

C39H39F3N6O4S2 — CID 169273281

About 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169273281) has the molecular formula C39H39F3N6O4S2 and a molecular weight of 776.91 g/mol. Its IUPAC name is 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169273281
• Molecular Formula: C39H39F3N6O4S2
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.24
• IUPAC Name: 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)nn3)CC2)c1
• InChI: InChI=1S/C39H39F3N6O4S2/c1-2-52-30-11-8-10-28(25-30)33-14-7-6-9-29(33)27-47-20-22-48(23-21-47)37-18-17-36(44-45-37)38(49)46-54(50,51)32-15-16-35(34(26-32)39(40,41)42)43-19-24-53-31-12-4-3-5-13-31/h3-18,25-26,43H,2,19-24,27H2,1H3,(H,46,49)
• InChIKey: GWMQHFNUFGVWCW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
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-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (CID 169273281) is 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)nn3)CC2)c1.

What is the InChIKey of 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is GWMQHFNUFGVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6O4S2/c1-2-52-30-11-8-10-28(25-30)33-14-7-6-9-29(33)27-47-20-22-48(23-21-47)37-18-17-36(44-45-37)38(49)46-54(50,51)32-15-16-35(34(26-32)39(40,41)42)43-19-24-53-31-12-4-3-5-13-31/h3-18,25-26,43H,2,19-24,27H2,1H3,(H,46,49).

What are the key properties of 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 776.91 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169273281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).