3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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)

C95H96F12N24O19 — CID 161416118

About 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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 161416118) has the molecular formula C95H96F12N24O19 and a molecular weight of 2105.94 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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: 161416118
• Molecular Formula: C95H96F12N24O19
• Molecular Weight: 2105.94 g/mol
• Exact Mass: 2104.71
• IUPAC Name: 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(Cc3ccccc3C#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/C24H24N6O3.C24H25N5O4.C23H23N7O2.C16H20N6O2.4C2HF3O2/c1-3-4-11-29-21-19(27-24(29)28-12-9-26-10-13-28)14-20(23(32)33-2)30(22(21)31)16-18-8-6-5-7-17(18)15-25;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;1-2-3-10-29-20-18(27-23(29)28-11-8-26-9-12-28)13-19(21(25)31)30(22(20)32)15-17-7-5-4-6-16(17)14-24;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/h5-8,14,26H,9-13,16H2,1-2H3;5-9,15,25H,10-14,16H2,1-2H3;4-7,13,26H,8-12,15H2,1H3,(H2,25,31);10,18H,5-9H2,1-2H3,(H2,17,23);4*(H,6,7)
• InChIKey: JEHXOIIUDJHYMU-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 572.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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 161416118) is 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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)c3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(Cc3ccccc3C#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 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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 JEHXOIIUDJHYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3.C24H25N5O4.C23H23N7O2.C16H20N6O2.4C2HF3O2/c1-3-4-11-29-21-19(27-24(29)28-12-9-26-10-13-28)14-20(23(32)33-2)30(22(21)31)16-18-8-6-5-7-17(18)15-25;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;1-2-3-10-29-20-18(27-23(29)28-11-8-26-9-12-28)13-19(21(25)31)30(22(20)32)15-17-7-5-4-6-16(17)14-24;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/h5-8,14,26H,9-13,16H2,1-2H3;5-9,15,25H,10-14,16H2,1-2H3;4-7,13,26H,8-12,15H2,1H3,(H2,25,31);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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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 2105.94 g/mol, XLogP of 5.09, 19 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-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-cyanophenyl)methyl]-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 161416118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).