3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid

C99H111Br2ClF3N27O15 — CID 158453968

About 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid

3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158453968) has the molecular formula C99H111Br2ClF3N27O15 and a molecular weight of 2171.41 g/mol. Its IUPAC name is 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158453968
• Molecular Formula: C99H111Br2ClF3N27O15
• Molecular Weight: 2171.41 g/mol
• Exact Mass: 2167.68
• IUPAC Name: 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(Br)nc(C#N)c1C#N.CC#CCn1c(Br)nc(C(=O)OCC)c1C#N.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)O)c1C#N.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)OCC)c1C#N.CC(C)(C)OC(=O)N1CCN(c2nc3ccnc(Cl)c3n2Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
• InChI: InChI=1S/C22H26ClN5O2.C20H27N5O4.C18H23N5O4.C17H19N5O.C11H10BrN3O2.C9H5BrN4.C2HF3O2/c1-22(2,3)30-21(29)27-13-11-26(12-14-27)20-25-17-9-10-24-19(23)18(17)28(20)15-16-7-5-4-6-8-16;1-6-8-9-25-15(14-21)16(17(26)28-7-2)22-18(25)23-10-12-24(13-11-23)19(27)29-20(3,4)5;1-5-6-7-23-13(12-19)14(15(24)25)20-16(23)21-8-10-22(11-9-21)17(26)27-18(2,3)4;23-16-15-14(6-7-19-16)20-17(21-10-8-18-9-11-21)22(15)12-13-4-2-1-3-5-13;1-3-5-6-15-8(7-13)9(14-11(15)12)10(16)17-4-2;1-2-3-4-14-8(6-12)7(5-11)13-9(14)10;3-2(4,5)1(6)7/h4-10H,11-15H2,1-3H3;7,9-13H2,1-5H3;7-11H2,1-4H3,(H,24,25);1-7,18H,8-12H2,(H,19,23);4,6H2,1-2H3;4H2,1H3;(H,6,7)
• InChIKey: AXBQVKHLUJEPQQ-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 512.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.41
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 158453968) is 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid is CC#CCn1c(Br)nc(C#N)c1C#N.CC#CCn1c(Br)nc(C(=O)OCC)c1C#N.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)O)c1C#N.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)OCC)c1C#N.CC(C)(C)OC(=O)N1CCN(c2nc3ccnc(Cl)c3n2Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=c1[nH]ccc2nc(N3CCNCC3)n(Cc3ccccc3)c12.

What is the InChIKey of 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is AXBQVKHLUJEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2.C20H27N5O4.C18H23N5O4.C17H19N5O.C11H10BrN3O2.C9H5BrN4.C2HF3O2/c1-22(2,3)30-21(29)27-13-11-26(12-14-27)20-25-17-9-10-24-19(23)18(17)28(20)15-16-7-5-4-6-8-16;1-6-8-9-25-15(14-21)16(17(26)28-7-2)22-18(25)23-10-12-24(13-11-23)19(27)29-20(3,4)5;1-5-6-7-23-13(12-19)14(15(24)25)20-16(23)21-8-10-22(11-9-21)17(26)27-18(2,3)4;23-16-15-14(6-7-19-16)20-17(21-10-8-18-9-11-21)22(15)12-13-4-2-1-3-5-13;1-3-5-6-15-8(7-13)9(14-11(15)12)10(16)17-4-2;1-2-3-4-14-8(6-12)7(5-11)13-9(14)10;3-2(4,5)1(6)7/h4-10H,11-15H2,1-3H3;7,9-13H2,1-5H3;7-11H2,1-4H3,(H,24,25);1-7,18H,8-12H2,(H,19,23);4,6H2,1-2H3;4H2,1H3;(H,6,7).

What are the key properties of 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid?

3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 2171.41 g/mol, XLogP of 12.68, 17 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridin-4-one;2-bromo-1-but-2-ynylimidazole-4,5-dicarbonitrile;tert-butyl 4-(3-benzyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-cyano-4-ethoxycarbonylimidazol-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-5-cyano-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazole-4-carboxylic acid;ethyl 2-bromo-1-but-2-ynyl-5-cyanoimidazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158453968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).