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

C92H87F15N28O12 — CID 158072536

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

3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158072536) has the molecular formula C92H87F15N28O12 and a molecular weight of 2061.86 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158072536
• Molecular Formula: C92H87F15N28O12
• Molecular Weight: 2061.86 g/mol
• Exact Mass: 2060.68
• IUPAC Name: 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(F)cccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C#N)cc3F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nccc4ccccc34)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/C23H23N7O.2C21H20FN7O.C19H20FN7O.4C2HF3O2/c1-2-3-12-29-21-19(27-23(29)28-13-10-24-11-14-28)15-26-30(22(21)31)16-20-18-7-5-4-6-17(18)8-9-25-20;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-16-5-4-15(12-23)11-17(16)22;1-2-3-9-28-19-18(26-21(28)27-10-7-24-8-11-27)13-25-29(20(19)30)14-16-15(12-23)5-4-6-17(16)22;1-2-3-9-26-16-15(24-19(26)25-10-7-21-8-11-25)12-23-27(18(16)28)13-14-5-4-6-22-17(14)20;4*3-2(4,5)1(6)7/h4-9,15,24H,10-14,16H2,1H3;4-5,11,13,24H,6-10,14H2,1H3;4-6,13,24H,7-11,14H2,1H3;4-6,12,21H,7-11,13H2,1H3;4*(H,6,7)
• InChIKey: ISOPRXZOGBYWCH-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 494.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2061.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	8
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-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) (CID 158072536) is 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(F)cccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C#N)cc3F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3F)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nccc4ccccc34)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-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ISOPRXZOGBYWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O.2C21H20FN7O.C19H20FN7O.4C2HF3O2/c1-2-3-12-29-21-19(27-23(29)28-13-10-24-11-14-28)15-26-30(22(21)31)16-20-18-7-5-4-6-17(18)8-9-25-20;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-16-5-4-15(12-23)11-17(16)22;1-2-3-9-28-19-18(26-21(28)27-10-7-24-8-11-27)13-25-29(20(19)30)14-16-15(12-23)5-4-6-17(16)22;1-2-3-9-26-16-15(24-19(26)25-10-7-21-8-11-25)12-23-27(18(16)28)13-14-5-4-6-22-17(14)20;4*3-2(4,5)1(6)7/h4-9,15,24H,10-14,16H2,1H3;4-5,11,13,24H,6-10,14H2,1H3;4-6,13,24H,7-11,14H2,1H3;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-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2061.86 g/mol, XLogP of 6.93, 16 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[(2-fluoro-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(isoquinolin-1-ylmethyl)-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]-3-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158072536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).