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

C36H40F3N9O2 — CID 169237136

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 169237136) has the molecular formula C36H40F3N9O2 and a molecular weight of 687.77 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 169237136
• Molecular Formula: C36H40F3N9O2
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.33
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(N6CCC(N7CCOCC7)CC6)nn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H40F3N9O2/c1-44-12-14-45(15-13-44)25-27-3-4-29(21-32(27)36(37,38)39)42-35(49)28-20-26(22-40-23-28)2-5-31-24-41-33-6-7-34(43-48(31)33)47-10-8-30(9-11-47)46-16-18-50-19-17-46/h3-4,6-7,20-24,30H,8-19,25H2,1H3,(H,42,49)
• InChIKey: XDIKGZROHGLVNN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 169237136) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(N6CCC(N7CCOCC7)CC6)nn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is XDIKGZROHGLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N9O2/c1-44-12-14-45(15-13-44)25-27-3-4-29(21-32(27)36(37,38)39)42-35(49)28-20-26(22-40-23-28)2-5-31-24-41-33-6-7-34(43-48(31)33)47-10-8-30(9-11-47)46-16-18-50-19-17-46/h3-4,6-7,20-24,30H,8-19,25H2,1H3,(H,42,49).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 687.77 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).