2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

C92H95F12N27O17 — CID 159933702

About 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159933702) has the molecular formula C92H95F12N27O17 and a molecular weight of 2078.92 g/mol. Its IUPAC name is 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159933702
• Molecular Formula: C92H95F12N27O17
• Molecular Weight: 2078.92 g/mol
• Exact Mass: 2077.72
• IUPAC Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(N)=O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(=O)O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(N)=O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(N)=O)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/3C21H23N7O2.C21H22N6O3.4C2HF3O2/c1-2-3-10-27-18-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(18)30)14-15-4-6-16(7-5-15)19(22)29;1-2-3-9-27-18-17(25-21(27)26-10-7-23-8-11-26)13-24-28(20(18)30)14-15-5-4-6-16(12-15)19(22)29;1-2-3-10-27-18-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(18)30)14-15-6-4-5-7-16(15)19(22)29;1-2-3-9-26-18-17(24-21(26)25-10-7-22-8-11-25)13-23-27(19(18)28)14-15-5-4-6-16(12-15)20(29)30;4*3-2(4,5)1(6)7/h4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-6,12-13,23H,7-11,14H2,1H3,(H2,22,29);4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-6,12-13,22H,7-11,14H2,1H3,(H,29,30);4*(H,6,7)
• InChIKey: UMQYNVIDZIMWLM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 587.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.92
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159933702) is 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(N)=O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(=O)O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(N)=O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(N)=O)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UMQYNVIDZIMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H23N7O2.C21H22N6O3.4C2HF3O2/c1-2-3-10-27-18-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(18)30)14-15-4-6-16(7-5-15)19(22)29;1-2-3-9-27-18-17(25-21(27)26-10-7-23-8-11-26)13-24-28(20(18)30)14-15-5-4-6-16(12-15)19(22)29;1-2-3-10-27-18-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(18)30)14-15-6-4-5-7-16(15)19(22)29;1-2-3-9-26-18-17(24-21(26)25-10-7-22-8-11-25)13-23-27(19(18)28)14-15-5-4-6-16(12-15)20(29)30;4*3-2(4,5)1(6)7/h4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-6,12-13,23H,7-11,14H2,1H3,(H2,22,29);4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-6,12-13,22H,7-11,14H2,1H3,(H,29,30);4*(H,6,7).

What are the key properties of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2078.92 g/mol, XLogP of 3.82, 20 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzamide;3-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159933702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).