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

C34H36F3N7O2 — CID 169237126

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

3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 169237126) has the molecular formula C34H36F3N7O2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 169237126
• Molecular Formula: C34H36F3N7O2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.29
• IUPAC Name: 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: C[C@@H]1CN(c2ccc3ncc(C#Cc4cccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)n3n2)C[C@H](C)O1
• InChI: InChI=1S/C34H36F3N7O2/c1-23-20-43(21-24(2)46-23)32-12-11-31-38-19-29(44(31)40-32)10-7-25-5-4-6-26(17-25)33(45)39-28-9-8-27(30(18-28)34(35,36)37)22-42-15-13-41(3)14-16-42/h4-6,8-9,11-12,17-19,23-24H,13-16,20-22H2,1-3H3,(H,39,45)/t23-,24+
• InChIKey: BHUASAIEFUPPOB-PSWAGMNNSA-N
• XLogP: 4.76
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	4.76
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 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 169237126) is 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is C[C@@H]1CN(c2ccc3ncc(C#Cc4cccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)n3n2)C[C@H](C)O1.

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

The InChIKey is BHUASAIEFUPPOB-PSWAGMNNSA-N. The full InChI is InChI=1S/C34H36F3N7O2/c1-23-20-43(21-24(2)46-23)32-12-11-31-38-19-29(44(31)40-32)10-7-25-5-4-6-26(17-25)33(45)39-28-9-8-27(30(18-28)34(35,36)37)22-42-15-13-41(3)14-16-42/h4-6,8-9,11-12,17-19,23-24H,13-16,20-22H2,1-3H3,(H,39,45)/t23-,24+.

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

3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 631.70 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 169237126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).