4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

C35H38F3N7O3 — CID 177380164

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (PubChem CID 177380164) has the molecular formula C35H38F3N7O3 and a molecular weight of 661.73 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
• PubChem CID: 177380164
• Molecular Formula: C35H38F3N7O3
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.30
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
• InChI: InChI=1S/C35H38F3N7O3/c1-25-3-4-27(34(46)40-29-7-5-28(31(22-29)35(36,37)38)24-44-13-11-42(2)12-14-44)21-26(25)6-8-30-23-39-32-9-10-33(41-45(30)32)48-20-17-43-15-18-47-19-16-43/h3-5,7,9-10,21-23H,11-20,24H2,1-2H3,(H,40,46)
• InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (CID 177380164) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?

The InChIKey is AAQXIFQQTLXRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3/c1-25-3-4-27(34(46)40-29-7-5-28(31(22-29)35(36,37)38)24-44-13-11-42(2)12-14-44)21-26(25)6-8-30-23-39-32-9-10-33(41-45(30)32)48-20-17-43-15-18-47-19-16-43/h3-5,7,9-10,21-23H,11-20,24H2,1-2H3,(H,40,46).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide has a molecular weight of 661.73 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 177380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).