lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C122H136BCl2F4LiN6O25S2 — CID 158624650

About lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158624650) has the molecular formula C122H136BCl2F4LiN6O25S2 and a molecular weight of 2315.23 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 158624650
• Molecular Formula: C122H136BCl2F4LiN6O25S2
• Molecular Weight: 2315.23 g/mol
• Exact Mass: 2312.86
• IUPAC Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.COCc1cc2cc(COc3cc(F)ccc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1.Cl.[Li+].[OH-]
• InChI: InChI=1S/C32H36FNO6S.C27H32BFO7.C27H27FN2O5.C25H23FN2O5.C11H16ClNOS.ClH.Li.H2O/c1-6-38-30(35)17-23-7-8-25(33)18-29(23)39-19-21-13-24-16-27(20-37-5)40-31(24)28(14-21)22-9-11-34-26(15-22)10-12-41(36)32(2,3)4;1-7-32-24(30)13-18-8-9-20(29)14-23(18)33-15-17-10-19-12-21(16-31-6)34-25(19)22(11-17)28-35-26(2,3)27(4,5)36-28;1-3-33-26(31)12-19-4-5-21(28)13-25(19)34-15-17-8-20-11-23(16-32-2)35-27(20)24(9-17)18-6-7-30-22(10-18)14-29;1-31-14-21-9-18-6-15(13-32-23-11-19(26)3-2-17(23)10-24(29)30)7-22(25(18)33-21)16-4-5-28-20(8-16)12-27;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;/h7-9,11,13-16,18H,6,10,12,17,19-20H2,1-5H3;8-12,14H,7,13,15-16H2,1-6H3;4-11,13H,3,12,14-16,29H2,1-2H3;2-9,11H,10,12-14,27H2,1H3,(H,29,30);4,6,8H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t41-;;;;15-;;;/m1...1.../s1
• InChIKey: SRUVYYHILPQHRM-WPTXTWNQSA-M
• XLogP: 20.70
• TPSA: 428.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.23
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158624650) is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

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

The canonical SMILES for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.COCc1cc2cc(COc3cc(F)ccc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1.Cl.[Li+].[OH-].

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

The InChIKey is SRUVYYHILPQHRM-WPTXTWNQSA-M. The full InChI is InChI=1S/C32H36FNO6S.C27H32BFO7.C27H27FN2O5.C25H23FN2O5.C11H16ClNOS.ClH.Li.H2O/c1-6-38-30(35)17-23-7-8-25(33)18-29(23)39-19-21-13-24-16-27(20-37-5)40-31(24)28(14-21)22-9-11-34-26(15-22)10-12-41(36)32(2,3)4;1-7-32-24(30)13-18-8-9-20(29)14-23(18)33-15-17-10-19-12-21(16-31-6)34-25(19)22(11-17)28-35-26(2,3)27(4,5)36-28;1-3-33-26(31)12-19-4-5-21(28)13-25(19)34-15-17-8-20-11-23(16-32-2)35-27(20)24(9-17)18-6-7-30-22(10-18)14-29;1-31-14-21-9-18-6-15(13-32-23-11-19(26)3-2-17(23)10-24(29)30)7-22(25(18)33-21)16-4-5-28-20(8-16)12-27;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;;/h7-9,11,13-16,18H,6,10,12,17,19-20H2,1-5H3;8-12,14H,7,13,15-16H2,1-6H3;4-11,13H,3,12,14-16,29H2,1-2H3;2-9,11H,10,12-14,27H2,1H3,(H,29,30);4,6,8H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t41-;;;;15-;;;/m1...1.../s1.

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

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 2315.23 g/mol, XLogP of 20.70, 43 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate;ethyl 2-[4-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158624650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).