3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C97H96F12N24O21 — CID 158811254

About 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158811254) has the molecular formula C97H96F12N24O21 and a molecular weight of 2161.96 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158811254
• Molecular Formula: C97H96F12N24O21
• Molecular Weight: 2161.96 g/mol
• Exact Mass: 2160.70
• IUPAC Name: 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(CC(=O)c3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(CC(=O)c3cccc(C#N)c3)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/C25H24N6O4.C24H23N7O3.C24H25N5O4.C16H20N6O2.4C2HF3O2/c1-3-4-10-30-22-19(28-25(30)29-11-8-27-9-12-29)14-20(24(34)35-2)31(23(22)33)16-21(32)18-7-5-6-17(13-18)15-26;1-2-3-9-30-21-18(28-24(30)29-10-7-27-8-11-29)13-19(22(26)33)31(23(21)34)15-20(32)17-6-4-5-16(12-17)14-25;1-3-4-12-28-21-18(26-24(28)27-13-10-25-11-14-27)15-19(23(32)33-2)29(22(21)31)16-20(30)17-8-6-5-7-9-17;1-3-4-7-22-13-11(10-12(14(17)23)20(2)15(13)24)19-16(22)21-8-5-18-6-9-21;4*3-2(4,5)1(6)7/h5-7,13-14,27H,8-12,16H2,1-2H3;4-6,12-13,27H,7-11,15H2,1H3,(H2,26,33);5-9,15,25H,10-14,16H2,1-2H3;10,18H,5-9H2,1-2H3,(H2,17,23);4*(H,6,7)
• InChIKey: ZPKUMKQQFXZCBK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 607.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.96
LogP ≤ 5	4.76
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 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158811254) is 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(CC(=O)c3cccc(C#N)c3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(CC(=O)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(CC(=O)c3cccc(C#N)c3)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-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZPKUMKQQFXZCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4.C24H23N7O3.C24H25N5O4.C16H20N6O2.4C2HF3O2/c1-3-4-10-30-22-19(28-25(30)29-11-8-27-9-12-29)14-20(24(34)35-2)31(23(22)33)16-21(32)18-7-5-6-17(13-18)15-26;1-2-3-9-30-21-18(28-24(30)29-10-7-27-8-11-29)13-19(22(26)33)31(23(21)34)15-20(32)17-6-4-5-16(12-17)14-25;1-3-4-12-28-21-18(26-24(28)27-13-10-25-11-14-27)15-19(23(32)33-2)29(22(21)31)16-20(30)17-8-6-5-7-9-17;1-3-4-7-22-13-11(10-12(14(17)23)20(2)15(13)24)19-16(22)21-8-5-18-6-9-21;4*3-2(4,5)1(6)7/h5-7,13-14,27H,8-12,16H2,1-2H3;4-6,12-13,27H,7-11,15H2,1H3,(H2,26,33);5-9,15,25H,10-14,16H2,1-2H3;10,18H,5-9H2,1-2H3,(H2,17,23);4*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2161.96 g/mol, XLogP of 4.76, 21 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;methyl 3-but-2-ynyl-5-[2-(3-cyanophenyl)-2-oxoethyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-5-phenacyl-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158811254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).