6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

C29H30F3N5O4S — CID 169271005

About 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide

6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (PubChem CID 169271005) has the molecular formula C29H30F3N5O4S and a molecular weight of 601.65 g/mol. Its IUPAC name is 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
• PubChem CID: 169271005
• Molecular Formula: C29H30F3N5O4S
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.20
• IUPAC Name: 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
• SMILES: CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)nn3)CC2)c1
• InChI: InChI=1S/C29H30F3N5O4S/c1-2-41-25-9-5-6-22(20-25)10-11-23-7-3-4-8-24(23)21-36-15-17-37(18-16-36)27-13-12-26(33-34-27)28(38)35-42(39,40)19-14-29(30,31)32/h3-9,12-13,20H,2,14-19,21H2,1H3,(H,35,38)
• InChIKey: QFFIZIMBLVYZSU-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
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-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide (CID 169271005) is 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is CCOc1cccc(C#Cc2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)nn3)CC2)c1.

What is the InChIKey of 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

The InChIKey is QFFIZIMBLVYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4S/c1-2-41-25-9-5-6-22(20-25)10-11-23-7-3-4-8-24(23)21-36-15-17-37(18-16-36)27-13-12-26(33-34-27)28(38)35-42(39,40)19-14-29(30,31)32/h3-9,12-13,20H,2,14-19,21H2,1H3,(H,35,38).

What are the key properties of 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide?

6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide is sourced from PubChem (CID 169271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).