4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)

C98H95F15N30O15 — CID 157465728

About 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)

4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157465728) has the molecular formula C98H95F15N30O15 and a molecular weight of 2218.00 g/mol. Its IUPAC name is 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157465728
• Molecular Formula: C98H95F15N30O15
• Molecular Weight: 2218.00 g/mol
• Exact Mass: 2216.74
• IUPAC Name: 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(F)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cc(OCC)c(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(F)c(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(F)cc3C#N)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/C25H28N8O3.C23H23FN8O2.2C21H20FN7O.4C2HF3O2/c1-4-6-9-32-22-20(30-25(32)31-10-7-28-8-11-31)15-29-33(24(22)35)16-18-13-21(36-5-2)19(23(34)27-3)12-17(18)14-26;1-3-4-7-31-20-19(29-23(31)30-8-5-27-6-9-30)13-28-32(22(20)34)14-17-16(12-25)10-15(11-18(17)24)21(33)26-2;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-15-4-5-17(22)11-16(15)12-23;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-15-4-5-17(22)16(11-15)12-23;4*3-2(4,5)1(6)7/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);10-11,13,27H,5-9,14H2,1-2H3,(H,26,33);2*4-5,11,13,24H,6-10,14H2,1H3;4*(H,6,7)
• InChIKey: FGNOZRSREVLDAP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 583.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.00
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) (CID 157465728) is 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(F)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cc(OCC)c(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(F)c(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(F)cc3C#N)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 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FGNOZRSREVLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3.C23H23FN8O2.2C21H20FN7O.4C2HF3O2/c1-4-6-9-32-22-20(30-25(32)31-10-7-28-8-11-31)15-29-33(24(22)35)16-18-13-21(36-5-2)19(23(34)27-3)12-17(18)14-26;1-3-4-7-31-20-19(29-23(31)30-8-5-27-6-9-30)13-28-32(22(20)34)14-17-16(12-25)10-15(11-18(17)24)21(33)26-2;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-15-4-5-17(22)11-16(15)12-23;1-2-3-8-28-19-18(26-21(28)27-9-6-24-7-10-27)13-25-29(20(19)30)14-15-4-5-17(22)16(11-15)12-23;4*3-2(4,5)1(6)7/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);10-11,13,27H,5-9,14H2,1-2H3,(H,26,33);2*4-5,11,13,24H,6-10,14H2,1H3;4*(H,6,7).

What are the key properties of 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)?

4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2218.00 g/mol, XLogP of 5.85, 20 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-cyano-2-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157465728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).