4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)

C90H103F12N27O14 — CID 158096600

About 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)

4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158096600) has the molecular formula C90H103F12N27O14 and a molecular weight of 2014.96 g/mol. Its IUPAC name is 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158096600
• Molecular Formula: C90H103F12N27O14
• Molecular Weight: 2014.96 g/mol
• Exact Mass: 2013.80
• IUPAC Name: 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C.C.C.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccncc3)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/C22H24N6O3.3C19H21N7O.4C2HF3O2.3CH4/c1-2-3-11-27-19-18(25-22(27)26-13-9-23-10-14-26)15-24-28(20(19)29)12-8-16-4-6-17(7-5-16)21(30)31;1-2-3-10-25-17-16(23-19(25)24-11-8-21-9-12-24)13-22-26(18(17)27)14-15-4-6-20-7-5-15;1-2-3-9-25-17-16(23-19(25)24-10-7-20-8-11-24)13-22-26(18(17)27)14-15-5-4-6-21-12-15;1-2-3-10-25-17-16(23-19(25)24-11-8-20-9-12-24)13-22-26(18(17)27)14-15-6-4-5-7-21-15;4*3-2(4,5)1(6)7;;;/h4-7,15,23H,8-14H2,1H3,(H,30,31);4-7,13,21H,8-12,14H2,1H3;4-6,12-13,20H,7-11,14H2,1H3;4-7,13,20H,8-12,14H2,1H3;4*(H,6,7);3*1H4
• InChIKey: GCPHENVRFFASBH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 497.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.96
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	9
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 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid) (CID 158096600) is 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid) is C.C.C.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccncc3)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-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is GCPHENVRFFASBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3.3C19H21N7O.4C2HF3O2.3CH4/c1-2-3-11-27-19-18(25-22(27)26-13-9-23-10-14-26)15-24-28(20(19)29)12-8-16-4-6-17(7-5-16)21(30)31;1-2-3-10-25-17-16(23-19(25)24-11-8-21-9-12-24)13-22-26(18(17)27)14-15-4-6-20-7-5-15;1-2-3-9-25-17-16(23-19(25)24-10-7-20-8-11-24)13-22-26(18(17)27)14-15-5-4-6-21-12-15;1-2-3-10-25-17-16(23-19(25)24-11-8-20-9-12-24)13-22-26(18(17)27)14-15-6-4-5-7-21-15;4*3-2(4,5)1(6)7;;;/h4-7,15,23H,8-14H2,1H3,(H,30,31);4-7,13,21H,8-12,14H2,1H3;4-6,12-13,20H,7-11,14H2,1H3;4-7,13,20H,8-12,14H2,1H3;4*(H,6,7);3*1H4.

What are the key properties of 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid)?

4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2014.96 g/mol, XLogP of 6.82, 18 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;methane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158096600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).