3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)

C88H90F14N28O14 — CID 160997096

About 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160997096) has the molecular formula C88H90F14N28O14 and a molecular weight of 2029.84 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160997096
• Molecular Formula: C88H90F14N28O14
• Molecular Weight: 2029.84 g/mol
• Exact Mass: 2028.70
• IUPAC Name: 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(N)=O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(F)n3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(N)=O)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccnc(F)c3)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/2C21H23N7O2.2C19H20FN7O.4C2HF3O2/c1-2-3-9-27-18-17(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;1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-22-16(20)11-14;1-2-3-9-26-17-15(24-19(26)25-10-7-21-8-11-25)12-22-27(18(17)28)13-14-5-4-6-16(20)23-14;4*3-2(4,5)1(6)7/h4-6,12-13,23H,7-11,14H2,1H3,(H2,22,29);4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-5,11-12,21H,6-10,13H2,1H3;4-6,12,21H,7-11,13H2,1H3;4*(H,6,7)
• InChIKey: OZDFZYZSDCSUCS-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 533.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid) (CID 160997096) is 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(C(N)=O)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccc(F)n3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C(N)=O)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccnc(F)c3)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 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OZDFZYZSDCSUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23N7O2.2C19H20FN7O.4C2HF3O2/c1-2-3-9-27-18-17(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;1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-22-16(20)11-14;1-2-3-9-26-17-15(24-19(26)25-10-7-21-8-11-25)12-22-27(18(17)28)13-14-5-4-6-16(20)23-14;4*3-2(4,5)1(6)7/h4-6,12-13,23H,7-11,14H2,1H3,(H2,22,29);4-7,13,23H,8-12,14H2,1H3,(H2,22,29);4-5,11-12,21H,6-10,13H2,1H3;4-6,12,21H,7-11,13H2,1H3;4*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2029.84 g/mol, XLogP of 4.10, 18 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[(2-fluoro-4-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(6-fluoro-2-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;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;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160997096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).