6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

C28H23F6N5O5S — CID 169273175

About 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (PubChem CID 169273175) has the molecular formula C28H23F6N5O5S and a molecular weight of 655.58 g/mol. Its IUPAC name is 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
• PubChem CID: 169273175
• Molecular Formula: C28H23F6N5O5S
• Molecular Weight: 655.58 g/mol
• Exact Mass: 655.13
• IUPAC Name: 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
• SMILES: O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cccc(O)c4)cc(C(F)(F)F)c3)CC2)nn1
• InChI: InChI=1S/C28H23F6N5O5S/c29-27(30,31)8-13-45(43,44)37-25(41)23-6-7-24(36-35-23)38-9-11-39(12-10-38)26(42)20-14-19(15-21(17-20)28(32,33)34)5-4-18-2-1-3-22(40)16-18/h1-3,6-7,14-17,40H,8-13H2,(H,37,41)
• InChIKey: YWMXGDNSEAGPPQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (CID 169273175) is 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cccc(O)c4)cc(C(F)(F)F)c3)CC2)nn1.

What is the InChIKey of 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The InChIKey is YWMXGDNSEAGPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O5S/c29-27(30,31)8-13-45(43,44)37-25(41)23-6-7-24(36-35-23)38-9-11-39(12-10-38)26(42)20-14-19(15-21(17-20)28(32,33)34)5-4-18-2-1-3-22(40)16-18/h1-3,6-7,14-17,40H,8-13H2,(H,37,41).

What are the key properties of 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide has a molecular weight of 655.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169273175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).