6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

C37H33F6N7O5S2 — CID 169272546

About 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169272546) has the molecular formula C37H33F6N7O5S2 and a molecular weight of 833.84 g/mol. Its IUPAC name is 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169272546
• Molecular Formula: C37H33F6N7O5S2
• Molecular Weight: 833.84 g/mol
• Exact Mass: 833.19
• IUPAC Name: 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)nn1
• InChI: InChI=1S/C37H33F6N7O5S2/c38-36(39,40)31-20-30(6-7-32(31)45-10-15-56-29-4-2-1-3-5-29)57(53,54)48-35(52)33-8-9-34(47-46-33)50-13-11-49(12-14-50)23-24-16-25(26-18-27(51)22-44-21-26)19-28(17-24)55-37(41,42)43/h1-9,16-22,45,51H,10-15,23H2,(H,48,52)
• InChIKey: UTSJSPIWQWIOQX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (CID 169272546) is 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)nn1.

What is the InChIKey of 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is UTSJSPIWQWIOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6N7O5S2/c38-36(39,40)31-20-30(6-7-32(31)45-10-15-56-29-4-2-1-3-5-29)57(53,54)48-35(52)33-8-9-34(47-46-33)50-13-11-49(12-14-50)23-24-16-25(26-18-27(51)22-44-21-26)19-28(17-24)55-37(41,42)43/h1-9,16-22,45,51H,10-15,23H2,(H,48,52).

What are the key properties of 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 833.84 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169272546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).