3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H35F3N6O — CID 126713284

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 126713284) has the molecular formula C33H35F3N6O and a molecular weight of 588.68 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 126713284
• Molecular Formula: C33H35F3N6O
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.28
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCCCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H35F3N6O/c1-3-4-5-15-40-16-18-41(19-17-40)23-27-10-12-28(21-30(27)33(34,35)36)39-32(43)26-9-8-24(2)25(20-26)11-13-29-22-37-31-7-6-14-38-42(29)31/h6-10,12,14,20-22H,3-5,15-19,23H2,1-2H3,(H,39,43)
• InChIKey: DMZPIHIXBXVBIO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 126713284) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CCCCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DMZPIHIXBXVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O/c1-3-4-5-15-40-16-18-41(19-17-40)23-27-10-12-28(21-30(27)33(34,35)36)39-32(43)26-9-8-24(2)25(20-26)11-13-29-22-37-31-7-6-14-38-42(29)31/h6-10,12,14,20-22H,3-5,15-19,23H2,1-2H3,(H,39,43).

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 588.68 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 126713284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).