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

C42H44F3N7O5S2 — CID 169271479

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

6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169271479) has the molecular formula C42H44F3N7O5S2 and a molecular weight of 847.99 g/mol. Its IUPAC name is 6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169271479
• Molecular Formula: C42H44F3N7O5S2
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.28
• IUPAC Name: 6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)nn4)CC3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C42H44F3N7O5S2/c1-5-57-32-24-30(26-46-27-32)28-21-29(23-31(22-28)41(2,3)4)40(54)52-18-16-51(17-19-52)38-14-13-37(48-49-38)39(53)50-59(55,56)34-11-12-36(35(25-34)42(43,44)45)47-15-20-58-33-9-7-6-8-10-33/h6-14,21-27,47H,5,15-20H2,1-4H3,(H,50,53)
• InChIKey: VEAYJCHHZDTLFG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

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

The canonical SMILES for 6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)nn4)CC3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is VEAYJCHHZDTLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N7O5S2/c1-5-57-32-24-30(26-46-27-32)28-21-29(23-31(22-28)41(2,3)4)40(54)52-18-16-51(17-19-52)38-14-13-37(48-49-38)39(53)50-59(55,56)34-11-12-36(35(25-34)42(43,44)45)47-15-20-58-33-9-7-6-8-10-33/h6-14,21-27,47H,5,15-20H2,1-4H3,(H,50,53).

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

6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 847.99 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169271479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).