3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H29F3N6O2 — CID 154693350

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154693350) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154693350
• Molecular Formula: C31H29F3N6O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CNCCN3CCC(=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C31H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-36-29-3-2-12-37-40(26)29)30(42)38-25-8-6-24(28(18-25)31(32,33)34)19-35-13-16-39-14-10-27(41)11-15-39/h2-6,8,12,17-18,20,35H,10-11,13-16,19H2,1H3,(H,38,42)
• InChIKey: NFWVSGNAAWFMML-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154693350) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CNCCN3CCC(=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is NFWVSGNAAWFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-36-29-3-2-12-37-40(26)29)30(42)38-25-8-6-24(28(18-25)31(32,33)34)19-35-13-16-39-14-10-27(41)11-15-39/h2-6,8,12,17-18,20,35H,10-11,13-16,19H2,1H3,(H,38,42).

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 574.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-oxopiperidin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154693350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).