[4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)

C132H148B6Br2Cl2FN21O14P2Pd — CID 157077122

About [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)

[4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane) (PubChem CID 157077122) has the molecular formula C132H148B6Br2Cl2FN21O14P2Pd and a molecular weight of 2735.72 g/mol. Its IUPAC name is [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane).

Molecular Properties

• Compound Name: [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)
• PubChem CID: 157077122
• Molecular Formula: C132H148B6Br2Cl2FN21O14P2Pd
• Molecular Weight: 2735.72 g/mol
• Exact Mass: 2731.83
• IUPAC Name: [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)
• SMILES: CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2ccc(N)nc2)CC1.CB(O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(C)=O)cn4ccnc34)nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(Br)cn4ccnc34)nc2)CC1.Cl[Pd]Cl.O=[N+]([O-])c1ccc(Br)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H41BFN7O4.C18H21BBrN5O.2C18H15P.C12H23B2NO3.C11H14BN3O3.C11H16BN3O.C5H3BrN2O2.2ClH.Pd/c1-24(49)52-23-31-30(7-6-8-34(31)48-38(50)36-27(21-44-48)17-29(19-32(36)41)39(2,3)4)28-18-33(37-42-13-16-46(37)22-28)45-35-10-9-26(20-43-35)25-11-14-47(15-12-25)40(5)51;1-19(26)25-7-4-13(5-8-25)14-2-3-17(22-11-14)23-16-10-15(20)12-24-9-6-21-18(16)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16;1-12(16)14-6-4-9(5-7-14)10-2-3-11(13-8-10)15(17)18;1-12(16)15-6-4-9(5-7-15)10-2-3-11(13)14-8-10;6-4-1-2-5(7-3-4)8(9)10;;;/h6-10,13,16-22,25,51H,11-12,14-15,23H2,1-5H3,(H,43,45);2-3,6,9-13,26H,4-5,7-8H2,1H3,(H,22,23);2*1-15H;6,16H,7-9H2,1-5H3;2-4,8,16H,5-7H2,1H3;2-4,8,16H,5-7H2,1H3,(H2,13,14);1-3H;2*1H;/q;;;;;;;;;;+2/p-2
• InChIKey: ADCFRZWDEDFCBD-UHFFFAOYSA-L
• XLogP: 23.58
• TPSA: 432.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2735.72
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)?

The IUPAC name of [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane) (CID 157077122) is [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane).

What is the SMILES notation for [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)?

The canonical SMILES for [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane) is CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2ccc(N)nc2)CC1.CB(O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(C)=O)cn4ccnc34)nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(Br)cn4ccnc34)nc2)CC1.Cl[Pd]Cl.O=[N+]([O-])c1ccc(Br)cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)?

The InChIKey is ADCFRZWDEDFCBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H41BFN7O4.C18H21BBrN5O.2C18H15P.C12H23B2NO3.C11H14BN3O3.C11H16BN3O.C5H3BrN2O2.2ClH.Pd/c1-24(49)52-23-31-30(7-6-8-34(31)48-38(50)36-27(21-44-48)17-29(19-32(36)41)39(2,3)4)28-18-33(37-42-13-16-46(37)22-28)45-35-10-9-26(20-43-35)25-11-14-47(15-12-25)40(5)51;1-19(26)25-7-4-13(5-8-25)14-2-3-17(22-11-14)23-16-10-15(20)12-24-9-6-21-18(16)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16;1-12(16)14-6-4-9(5-7-14)10-2-3-11(13-8-10)15(17)18;1-12(16)15-6-4-9(5-7-15)10-2-3-11(13)14-8-10;6-4-1-2-5(7-3-4)8(9)10;;;/h6-10,13,16-22,25,51H,11-12,14-15,23H2,1-5H3,(H,43,45);2-3,6,9-13,26H,4-5,7-8H2,1H3,(H,22,23);2*1-15H;6,16H,7-9H2,1-5H3;2-4,8,16H,5-7H2,1H3;2-4,8,16H,5-7H2,1H3,(H2,13,14);1-3H;2*1H;/q;;;;;;;;;;+2/p-2.

What are the key properties of [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane)?

[4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane) has a molecular weight of 2735.72 g/mol, XLogP of 23.58, 26 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[4-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;5-bromo-2-nitropyridine;dichloropalladium;methyl-[4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid;bis(triphenylphosphane) is sourced from PubChem (CID 157077122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).