5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C104H128F12N28O19 — CID 159584951

About 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159584951) has the molecular formula C104H128F12N28O19 and a molecular weight of 2302.32 g/mol. Its IUPAC name is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159584951
• Molecular Formula: C104H128F12N28O19
• Molecular Weight: 2302.32 g/mol
• Exact Mass: 2300.97
• IUPAC Name: 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC(C)=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.CCC=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.Cn1ncc2nc(N3CCCCC3)n(CC3CC3)c2c1=O.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/C26H29N7O6.C22H24N6O2.2C16H23N5O.C15H21N5O.4C2HF3O2.CH4/c1-5-6-11-31-22-19(28-24(31)29-12-14-30(15-13-29)25(36)39-26(2,3)4)16-27-32(23(22)35)17-21(34)18-9-7-8-10-20(18)33(37)38;1-2-3-13-27-20-18(25-22(27)26-11-7-4-8-12-26)14-24-28(21(20)30)15-19(29)16-9-5-6-10-17(16)23;1-12(2)7-10-21-14-13(11-17-19(3)15(14)22)18-16(21)20-8-5-4-6-9-20;1-3-4-6-11-21-14-13(12-17-19(2)15(14)22)18-16(21)20-9-7-5-8-10-20;1-18-14(21)13-12(9-16-18)17-15(19-7-3-2-4-8-19)20(13)10-11-5-6-11;4*3-2(4,5)1(6)7;/h7-10,16H,11-15,17H2,1-4H3;5-6,9-10,14H,4,7-8,11-13,15,23H2,1H3;7,11H,4-6,8-10H2,1-3H3;4,6,12H,3,5,7-11H2,1-2H3;9,11H,2-8,10H2,1H3;4*(H,6,7);1H4
• InChIKey: SGJYZVWBCNXGIP-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 561.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 21
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2302.32
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159584951) is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is C.CC#CCn1c(N2CCCCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC(C)=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.CCC=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.Cn1ncc2nc(N3CCCCC3)n(CC3CC3)c2c1=O.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 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SGJYZVWBCNXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O6.C22H24N6O2.2C16H23N5O.C15H21N5O.4C2HF3O2.CH4/c1-5-6-11-31-22-19(28-24(31)29-12-14-30(15-13-29)25(36)39-26(2,3)4)16-27-32(23(22)35)17-21(34)18-9-7-8-10-20(18)33(37)38;1-2-3-13-27-20-18(25-22(27)26-11-7-4-8-12-26)14-24-28(21(20)30)15-19(29)16-9-5-6-10-17(16)23;1-12(2)7-10-21-14-13(11-17-19(3)15(14)22)18-16(21)20-8-5-4-6-9-20;1-3-4-6-11-21-14-13(12-17-19(2)15(14)22)18-16(21)20-9-7-5-8-10-20;1-18-14(21)13-12(9-16-18)17-15(19-7-3-2-4-8-19)20(13)10-11-5-6-11;4*3-2(4,5)1(6)7;/h7-10,16H,11-15,17H2,1-4H3;5-6,9-10,14H,4,7-8,11-13,15,23H2,1H3;7,11H,4-6,8-10H2,1-3H3;4,6,12H,3,5,7-11H2,1-2H3;9,11H,2-8,10H2,1H3;4*(H,6,7);1H4.

What are the key properties of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2302.32 g/mol, XLogP of 13.41, 21 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159584951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).