lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

C79H78BClF3LiN6O15 — CID 159892879

About lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 159892879) has the molecular formula C79H78BClF3LiN6O15 and a molecular weight of 1461.72 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• PubChem CID: 159892879
• Molecular Formula: C79H78BClF3LiN6O15
• Molecular Weight: 1461.72 g/mol
• Exact Mass: 1460.54
• IUPAC Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• SMILES: CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.NCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3ccoc23)ccn1.NCc1cc(Cl)ccn1.[Li+].[OH-]
• InChI: InChI=1S/C25H28BFO6.C25H23FN2O4.C23H19FN2O4.C6H7ClN2.Li.H2O/c1-6-29-22(28)14-18-13-19(27)7-8-21(18)31-15-16-11-17-9-10-30-23(17)20(12-16)26-32-24(2,3)25(4,5)33-26;1-2-30-24(29)13-19-11-20(26)3-4-23(19)32-15-16-9-18-6-8-31-25(18)22(10-16)17-5-7-28-21(12-17)14-27;24-18-1-2-21(17(9-18)11-22(27)28)30-13-14-7-16-4-6-29-23(16)20(8-14)15-3-5-26-19(10-15)12-25;7-5-1-2-9-6(3-5)4-8;;/h7-13H,6,14-15H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);1-3H,4,8H2;;1H2/q;;;;+1;/p-1
• InChIKey: NUZCOSLIXVFFGV-UHFFFAOYSA-M
• XLogP: 11.65
• TPSA: 322.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.72
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (CID 159892879) is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The canonical SMILES for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.NCc1cc(-c2cc(COc3ccc(F)cc3CC(=O)O)cc3ccoc23)ccn1.NCc1cc(Cl)ccn1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The InChIKey is NUZCOSLIXVFFGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28BFO6.C25H23FN2O4.C23H19FN2O4.C6H7ClN2.Li.H2O/c1-6-29-22(28)14-18-13-19(27)7-8-21(18)31-15-16-11-17-9-10-30-23(17)20(12-16)26-32-24(2,3)25(4,5)33-26;1-2-30-24(29)13-19-11-20(26)3-4-23(19)32-15-16-9-18-6-8-31-25(18)22(10-16)17-5-7-28-21(12-17)14-27;24-18-1-2-21(17(9-18)11-22(27)28)30-13-14-7-16-4-6-29-23(16)20(8-14)15-3-5-26-19(10-15)12-25;7-5-1-2-9-6(3-5)4-8;;/h7-13H,6,14-15H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);1-3H,4,8H2;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 1461.72 g/mol, XLogP of 11.65, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 159892879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).