[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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

C84H94B3BrF2N14O10 — CID 158759987

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

[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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 158759987) has the molecular formula C84H94B3BrF2N14O10 and a molecular weight of 1610.10 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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• PubChem CID: 158759987
• Molecular Formula: C84H94B3BrF2N14O10
• Molecular Weight: 1610.10 g/mol
• Exact Mass: 1608.67
• 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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• SMILES: 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.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
• InChI: InChI=1S/C39H41BFN7O4.C27H32BFN2O5.C18H21BBrN5O/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;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;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/h6-10,13,16-22,25,51H,11-12,14-15,23H2,1-5H3,(H,43,45);9-14H,15H2,1-8H3;2-3,6,9-13,26H,4-5,7-8H2,1H3,(H,22,23)
• InChIKey: IONVMIPDOYYWRS-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 272.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.10
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 158759987) 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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is 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.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The InChIKey is IONVMIPDOYYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BFN7O4.C27H32BFN2O5.C18H21BBrN5O/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;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;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/h6-10,13,16-22,25,51H,11-12,14-15,23H2,1-5H3,(H,43,45);9-14H,15H2,1-8H3;2-3,6,9-13,26H,4-5,7-8H2,1H3,(H,22,23).

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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

[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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate has a molecular weight of 1610.10 g/mol, XLogP of 14.34, 16 rotatable bonds, 4 hydrogen bond donors, and 24 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-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]piperidin-1-yl]-methylborinic acid;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 158759987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).