N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C27H24F3N7O — CID 146476110

About N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146476110) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146476110
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cncc(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H24F3N7O/c1-35-9-11-36(12-10-35)18-21-6-5-20(14-24(21)27(28,29)30)26(38)34-22-13-19(15-31-16-22)4-7-23-17-32-25-3-2-8-33-37(23)25/h2-3,5-6,8,13-17H,9-12,18H2,1H3,(H,34,38)
• InChIKey: WSOJKRFPPSMFKN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146476110) is N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cncc(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WSOJKRFPPSMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-35-9-11-36(12-10-35)18-21-6-5-20(14-24(21)27(28,29)30)26(38)34-22-13-19(15-31-16-22)4-7-23-17-32-25-3-2-8-33-37(23)25/h2-3,5-6,8,13-17H,9-12,18H2,1H3,(H,34,38).

What are the key properties of N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 519.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146476110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).