5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C31H32F3N7O3 — CID 169237122

About 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 169237122) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 169237122
• Molecular Formula: C31H32F3N7O3
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.25
• IUPAC Name: 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCC(C)(C)O)nn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F3N7O3/c1-30(2,43)20-44-28-9-8-27-36-18-25(41(27)38-28)7-4-21-14-23(17-35-16-21)29(42)37-24-6-5-22(26(15-24)31(32,33)34)19-40-12-10-39(3)11-13-40/h5-6,8-9,14-18,43H,10-13,19-20H2,1-3H3,(H,37,42)
• InChIKey: GDDSJCGWRDGUEH-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 169237122) is 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCC(C)(C)O)nn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is GDDSJCGWRDGUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-30(2,43)20-44-28-9-8-27-36-18-25(41(27)38-28)7-4-21-14-23(17-35-16-21)29(42)37-24-6-5-22(26(15-24)31(32,33)34)19-40-12-10-39(3)11-13-40/h5-6,8-9,14-18,43H,10-13,19-20H2,1-3H3,(H,37,42).

What are the key properties of 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 607.64 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-(2-hydroxy-2-methylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).