tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)

C107H131F9N26O18 — CID 158102320

About tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158102320) has the molecular formula C107H131F9N26O18 and a molecular weight of 2240.37 g/mol. Its IUPAC name is tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 158102320
• Molecular Formula: C107H131F9N26O18
• Molecular Weight: 2240.37 g/mol
• Exact Mass: 2239.00
• IUPAC Name: tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(/C=C/NC(=O)OC(C)(C)C)c1C(N)=O.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ccn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ccn(CCc3ccccc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H36N6O5.C22H25N5O2.C22H25N5O.C19H25N5O3.C14H17N5O.3C2HF3O2/c1-8-9-12-30-18(19(25)31)17(10-11-26-21(32)34-23(2,3)4)27-20(30)28-13-15-29(16-14-28)22(33)35-24(5,6)7;1-2-3-12-27-20-19(24-22(27)26-14-10-23-11-15-26)9-13-25(21(20)28)16-17-29-18-7-5-4-6-8-18;1-2-3-13-27-20-19(24-22(27)26-16-11-23-12-17-26)10-15-25(21(20)28)14-9-18-7-5-4-6-8-18;1-5-6-9-24-15-14(7-8-20-16(15)25)21-17(24)22-10-12-23(13-11-22)18(26)27-19(2,3)4;1-2-3-8-19-12-11(4-5-16-13(12)20)17-14(19)18-9-6-15-7-10-18;3*3-2(4,5)1(6)7/h10-11H,12-16H2,1-7H3,(H2,25,31)(H,26,32);4-9,13,23H,10-12,14-17H2,1H3;4-8,10,15,23H,9,11-14,16-17H2,1H3;7-8H,9-13H2,1-4H3,(H,20,25);4-5,15H,6-10H2,1H3,(H,16,20);3*(H,6,7)/b11-10+
• InChIKey: OGPIYRCAAMIACI-DWVNIQHASA-N
• XLogP: 10.00
• TPSA: 512.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.37
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) (CID 158102320) is tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(/C=C/NC(=O)OC(C)(C)C)c1C(N)=O.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ccn(CCOc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ccn(CCc3ccccc3)c(=O)c21.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 tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OGPIYRCAAMIACI-DWVNIQHASA-N. The full InChI is InChI=1S/C24H36N6O5.C22H25N5O2.C22H25N5O.C19H25N5O3.C14H17N5O.3C2HF3O2/c1-8-9-12-30-18(19(25)31)17(10-11-26-21(32)34-23(2,3)4)27-20(30)28-13-15-29(16-14-28)22(33)35-24(5,6)7;1-2-3-12-27-20-19(24-22(27)26-14-10-23-11-15-26)9-13-25(21(20)28)16-17-29-18-7-5-4-6-8-18;1-2-3-13-27-20-19(24-22(27)26-16-11-23-12-17-26)10-15-25(21(20)28)14-9-18-7-5-4-6-8-18;1-5-6-9-24-15-14(7-8-20-16(15)25)21-17(24)22-10-12-23(13-11-22)18(26)27-19(2,3)4;1-2-3-8-19-12-11(4-5-16-13(12)20)17-14(19)18-9-6-15-7-10-18;3*3-2(4,5)1(6)7/h10-11H,12-16H2,1-7H3,(H2,25,31)(H,26,32);4-9,13,23H,10-12,14-17H2,1H3;4-8,10,15,23H,9,11-14,16-17H2,1H3;7-8H,9-13H2,1-4H3,(H,20,25);4-5,15H,6-10H2,1H3,(H,16,20);3*(H,6,7)/b11-10+;;;;;;;.

What are the key properties of tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2240.37 g/mol, XLogP of 10.00, 20 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-but-2-ynyl-5-carbamoyl-4-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-4-oxo-5H-imidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-5-(2-phenylethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158102320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).