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

C32H33F3N8O2 — CID 170299831

About 5-[2-[6-(2-methylmorpholin-4-yl)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-methylmorpholin-4-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 170299831) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 5-[2-[6-(2-methylmorpholin-4-yl)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-methylmorpholin-4-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 170299831
• Molecular Formula: C32H33F3N8O2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.27
• IUPAC Name: 5-[2-[6-(2-methylmorpholin-4-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CC1CN(c2ccc3ncc(C#Cc4cncc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)n3n2)CCO1
• InChI: InChI=1S/C32H33F3N8O2/c1-22-20-42(13-14-45-22)30-8-7-29-37-19-27(43(29)39-30)6-3-23-15-25(18-36-17-23)31(44)38-26-5-4-24(28(16-26)32(33,34)35)21-41-11-9-40(2)10-12-41/h4-5,7-8,15-19,22H,9-14,20-21H2,1-2H3,(H,38,44)
• InChIKey: UNRFZZMKSZWHNH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 91.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	3.77
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 5-[2-[6-(2-methylmorpholin-4-yl)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-methylmorpholin-4-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 170299831) is 5-[2-[6-(2-methylmorpholin-4-yl)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-methylmorpholin-4-yl)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-methylmorpholin-4-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CC1CN(c2ccc3ncc(C#Cc4cncc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)n3n2)CCO1.

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

The InChIKey is UNRFZZMKSZWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-22-20-42(13-14-45-22)30-8-7-29-37-19-27(43(29)39-30)6-3-23-15-25(18-36-17-23)31(44)38-26-5-4-24(28(16-26)32(33,34)35)21-41-11-9-40(2)10-12-41/h4-5,7-8,15-19,22H,9-14,20-21H2,1-2H3,(H,38,44).

What are the key properties of 5-[2-[6-(2-methylmorpholin-4-yl)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-methylmorpholin-4-yl)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 618.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-(2-methylmorpholin-4-yl)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 170299831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).