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

C96H92F15N29O14 — CID 158400701

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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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 158400701) has the molecular formula C96H92F15N29O14 and a molecular weight of 2160.95 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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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: 158400701
• Molecular Formula: C96H92F15N29O14
• Molecular Weight: 2160.95 g/mol
• Exact Mass: 2159.71
• 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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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(Cc3cc(OCC)c(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C#N)cc3F)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/C25H28N8O3.3C21H20FN7O.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;1-2-3-8-28-19-18(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;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;4*3-2(4,5)1(6)7/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);3*4-5,11,13,24H,6-10,14H2,1H3;4*(H,6,7)
• InChIKey: FJSJWQBFQMHRPD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 554.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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 158400701) 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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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(Cc3cc(OCC)c(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C#N)cc3F)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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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 FJSJWQBFQMHRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3.3C21H20FN7O.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;1-2-3-8-28-19-18(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;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;4*3-2(4,5)1(6)7/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);3*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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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 2160.95 g/mol, XLogP of 6.49, 19 rotatable bonds, 9 hydrogen bond donors, and 38 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;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-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 158400701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).