2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone

C31H29F3N4O — CID 149445342

About 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone

2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone (PubChem CID 149445342) has the molecular formula C31H29F3N4O and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone
• PubChem CID: 149445342
• Molecular Formula: C31H29F3N4O
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cccnn12
• InChI: InChI=1S/C31H29F3N4O/c1-22-5-7-25(20-24(22)9-10-28-12-11-27-4-3-13-35-38(27)28)30(39)19-23-6-8-26(29(18-23)31(32,33)34)21-37-16-14-36(2)15-17-37/h3-8,11-13,18,20H,14-17,19,21H2,1-2H3
• InChIKey: YWOOSHCYYWBUHN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 40.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone (CID 149445342) is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2cccnn12.

What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

The InChIKey is YWOOSHCYYWBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O/c1-22-5-7-25(20-24(22)9-10-28-12-11-27-4-3-13-35-38(27)28)30(39)19-23-6-8-26(29(18-23)31(32,33)34)21-37-16-14-36(2)15-17-37/h3-8,11-13,18,20H,14-17,19,21H2,1-2H3.

What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone?

2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone has a molecular weight of 530.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrrolo[1,2-b]pyridazin-7-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 149445342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).