tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C109H133F12N25O22 — CID 158994343

About tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158994343) has the molecular formula C109H133F12N25O22 and a molecular weight of 2373.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158994343
• Molecular Formula: C109H133F12N25O22
• Molecular Weight: 2373.39 g/mol
• Exact Mass: 2371.99
• IUPAC Name: tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C#N)c1C(=O)OC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C(F)(F)F)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C(N)=O)c1C(=O)OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H26N6O.C21H29F3N4O5.C20H29N5O6.C20H27N5O5.C16H20F3N5O.2C2HF3O2/c1-2-3-18-33-26-25(30-28(33)32-16-10-5-11-17-32)24(21-12-6-4-7-13-21)31-34(27(26)35)20-23-15-9-8-14-22(23)19-29;1-6-8-9-28-15(17(30)32-7-2)14(16(29)21(22,23)24)25-18(28)26-10-12-27(13-11-26)19(31)33-20(3,4)5;1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4;1-6-7-8-25-16(17(27)29-5)15(14(26)13-21)22-18(25)23-9-11-24(12-10-23)19(28)30-20(2,3)4;1-3-4-10-24-12-11(20-15(24)23-8-6-5-7-9-23)13(16(17,18)19)21-22(2)14(12)25;2*3-2(4,5)1(6)7/h4,6-9,12-15H,5,10-11,16-18,20H2,1H3;16,29H,7,9-13H2,1-5H3;15,26H,8-12H2,1-5H3,(H2,21,27);14,26H,8-12H2,1-5H3;13,21H,5-10H2,1-2H3;2*(H,6,7)
• InChIKey: OKDDZNLFSGLSPP-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 566.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2373.39
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 158994343) is tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C#N)c1C(=O)OC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C(F)(F)F)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(O)C(N)=O)c1C(=O)OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OKDDZNLFSGLSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O.C21H29F3N4O5.C20H29N5O6.C20H27N5O5.C16H20F3N5O.2C2HF3O2/c1-2-3-18-33-26-25(30-28(33)32-16-10-5-11-17-32)24(21-12-6-4-7-13-21)31-34(27(26)35)20-23-15-9-8-14-22(23)19-29;1-6-8-9-28-15(17(30)32-7-2)14(16(29)21(22,23)24)25-18(28)26-10-12-27(13-11-26)19(31)33-20(3,4)5;1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4;1-6-7-8-25-16(17(27)29-5)15(14(26)13-21)22-18(25)23-9-11-24(12-10-23)19(28)30-20(2,3)4;1-3-4-10-24-12-11(20-15(24)23-8-6-5-7-9-23)13(16(17,18)19)21-22(2)14(12)25;2*3-2(4,5)1(6)7/h4,6-9,12-15H,5,10-11,16-18,20H2,1H3;16,29H,7,9-13H2,1-5H3;15,26H,8-12H2,1-5H3,(H2,21,27);14,26H,8-12H2,1-5H3;13,21H,5-10H2,1-2H3;2*(H,6,7).

What are the key properties of tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2373.39 g/mol, XLogP of 11.86, 21 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynyl-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-4-[cyano(hydroxy)methyl]-5-methoxycarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperidin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158994343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).