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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C107H131F12N27O22 — CID 159442945

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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159442945) has the molecular formula C107H131F12N27O22 and a molecular weight of 2375.37 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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159442945
• Molecular Formula: C107H131F12N27O22
• Molecular Weight: 2375.37 g/mol
• Exact Mass: 2373.98
• 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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: 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.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25N7O.C21H29F3N4O5.C20H29N5O6.C20H27N5O5.C15H19F3N6O.2C2HF3O2/c1-2-3-15-33-25-24(30-27(33)32-16-13-29-14-17-32)23(20-9-5-4-6-10-20)31-34(26(25)35)19-22-12-8-7-11-21(22)18-28;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;1-3-4-7-24-11-10(20-14(24)23-8-5-19-6-9-23)12(15(16,17)18)21-22(2)13(11)25;2*3-2(4,5)1(6)7/h4-12,29H,13-17,19H2,1H3;16,29H,7,9-13H2,1-5H3;15,26H,8-12H2,1-5H3,(H2,21,27);14,26H,8-12H2,1-5H3;12,19,21H,5-9H2,1-2H3;2*(H,6,7)
• InChIKey: WQFOKZFFRYQBMZ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 590.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2375.37
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 159442945) 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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is 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.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(Cc3ccccc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c1C(=O)N(C)NC2C(F)(F)F.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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WQFOKZFFRYQBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O.C21H29F3N4O5.C20H29N5O6.C20H27N5O5.C15H19F3N6O.2C2HF3O2/c1-2-3-15-33-25-24(30-27(33)32-16-13-29-14-17-32)23(20-9-5-4-6-10-20)31-34(26(25)35)19-22-12-8-7-11-21(22)18-28;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;1-3-4-7-24-11-10(20-14(24)23-8-5-19-6-9-23)12(15(16,17)18)21-22(2)13(11)25;2*3-2(4,5)1(6)7/h4-12,29H,13-17,19H2,1H3;16,29H,7,9-13H2,1-5H3;15,26H,8-12H2,1-5H3,(H2,21,27);14,26H,8-12H2,1-5H3;12,19,21H,5-9H2,1-2H3;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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2375.37 g/mol, XLogP of 8.70, 21 rotatable bonds, 9 hydrogen bond donors, and 42 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-piperazin-1-yl-7-(trifluoromethyl)-6,7-dihydroimidazo[4,5-d]pyridazin-4-one;2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159442945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).