6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide

C39H40F3N7O3S2 — CID 167167684

IUPAC6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)nn4)CC3)cc2C)c1
InChIInChI=1S/C39H40F3N7O3S2/c1-3-52-30-22-29(24-43-25-30)33-11-9-28(21-27(33)2)26-48-16-18-49(19-17-48)37-14-13-36(45-46-37)38(50)47-54(51)32-10-12-35(34(23-32)39(40,41)42)44-15-20-53-31-7-5-4-6-8-31/h4-14,21-25,44H,3,15-20,26H2,1-2H3,(H,47,50)
InChIKeyGEJMZRGCLXYJRR-UHFFFAOYSA-N
MW775.92 g/mol
LogP7.24
Rot. Bonds14

About 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide

6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide (PubChem CID 167167684) has the molecular formula C39H40F3N7O3S2 and a molecular weight of 775.92 g/mol. Its IUPAC name is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide
PubChem CID167167684
Molecular FormulaC39H40F3N7O3S2
Molecular Weight775.92 g/mol
Exact Mass775.26
IUPAC Name6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)nn4)CC3)cc2C)c1
InChIInChI=1S/C39H40F3N7O3S2/c1-3-52-30-22-29(24-43-25-30)33-11-9-28(21-27(33)2)26-48-16-18-49(19-17-48)37-14-13-36(45-46-37)38(50)47-54(51)32-10-12-35(34(23-32)39(40,41)42)44-15-20-53-31-7-5-4-6-8-31/h4-14,21-25,44H,3,15-20,26H2,1-2H3,(H,47,50)
InChIKeyGEJMZRGCLXYJRR-UHFFFAOYSA-N
XLogP7.24
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271720
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169273281
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272270
6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271479
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
6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271667
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169273371
6-[4-[[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169272991
6-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271629
4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169273342
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)pyridazine-3-carboxamide
CID 169272431

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide (CID 167167684) is 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)nn4)CC3)cc2C)c1.
What is the InChIKey of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide?
The InChIKey is GEJMZRGCLXYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N7O3S2/c1-3-52-30-22-29(24-43-25-30)33-11-9-28(21-27(33)2)26-48-16-18-49(19-17-48)37-14-13-36(45-46-37)38(50)47-54(51)32-10-12-35(34(23-32)39(40,41)42)44-15-20-53-31-7-5-4-6-8-31/h4-14,21-25,44H,3,15-20,26H2,1-2H3,(H,47,50).
What are the key properties of 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide?
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide has a molecular weight of 775.92 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfinylpyridazine-3-carboxamide is sourced from PubChem (CID 167167684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).