sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride

C137H134BCl2F4N6NaO21S2 — CID 157347261

About sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride

sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride (PubChem CID 157347261) has the molecular formula C137H134BCl2F4N6NaO21S2 and a molecular weight of 2445.43 g/mol. Its IUPAC name is sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 157347261
• Molecular Formula: C137H134BCl2F4N6NaO21S2
• Molecular Weight: 2445.43 g/mol
• Exact Mass: 2442.83
• IUPAC Name: sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.COC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.Cl.NCc1nccc(-c2cc(COc3cc(-c4ccccc4)ccc3CC(=O)O)cc3ccoc23)c1F.[Na+].[OH-]
• InChI: InChI=1S/C36H36FNO5S.C31H33BO6.C30H25FN2O4.C29H23FN2O4.C11H15ClFNOS.ClH.Na.H2O/c1-5-41-33(39)22-27-12-11-26(25-9-7-6-8-10-25)21-32(27)43-23-24-19-28-14-17-42-35(28)30(20-24)29-13-16-38-31(34(29)37)15-18-44(40)36(2,3)4;1-6-34-28(33)19-24-13-12-23(22-10-8-7-9-11-22)18-27(24)36-20-21-16-25-14-15-35-29(25)26(17-21)32-37-30(2,3)31(4,5)38-32;1-35-28(34)16-22-8-7-21(20-5-3-2-4-6-20)15-27(22)37-18-19-13-23-10-12-36-30(23)25(14-19)24-9-11-33-26(17-32)29(24)31;30-28-23(8-10-32-25(28)16-31)24-13-18(12-22-9-11-35-29(22)24)17-36-26-14-20(19-4-2-1-3-5-19)6-7-21(26)15-27(33)34;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-14,16-17,19-21H,5,15,18,22-23H2,1-4H3;7-18H,6,19-20H2,1-5H3;2-15H,16-18,32H2,1H3;1-14H,15-17,31H2,(H,33,34);4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t44-;;;;16-;;;/m1...1.../s1
• InChIKey: BBTTZIQQOORIPW-HJLUGZMWSA-M
• XLogP: 26.39
• TPSA: 391.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.43
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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 sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride (CID 157347261) is sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride.

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

The canonical SMILES for sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.COC(=O)Cc1ccc(-c2ccccc2)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.Cl.NCc1nccc(-c2cc(COc3cc(-c4ccccc4)ccc3CC(=O)O)cc3ccoc23)c1F.[Na+].[OH-].

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

The InChIKey is BBTTZIQQOORIPW-HJLUGZMWSA-M. The full InChI is InChI=1S/C36H36FNO5S.C31H33BO6.C30H25FN2O4.C29H23FN2O4.C11H15ClFNOS.ClH.Na.H2O/c1-5-41-33(39)22-27-12-11-26(25-9-7-6-8-10-25)21-32(27)43-23-24-19-28-14-17-42-35(28)30(20-24)29-13-16-38-31(34(29)37)15-18-44(40)36(2,3)4;1-6-34-28(33)19-24-13-12-23(22-10-8-7-9-11-22)18-27(24)36-20-21-16-25-14-15-35-29(25)26(17-21)32-37-30(2,3)31(4,5)38-32;1-35-28(34)16-22-8-7-21(20-5-3-2-4-6-20)15-27(22)37-18-19-13-23-10-12-36-30(23)25(14-19)24-9-11-33-26(17-32)29(24)31;30-28-23(8-10-32-25(28)16-31)24-13-18(12-22-9-11-35-29(22)24)17-36-26-14-20(19-4-2-1-3-5-19)6-7-21(26)15-27(33)34;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-14,16-17,19-21H,5,15,18,22-23H2,1-4H3;7-18H,6,19-20H2,1-5H3;2-15H,16-18,32H2,1H3;1-14H,15-17,31H2,(H,33,34);4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t44-;;;;16-;;;/m1...1.../s1.

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

sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride has a molecular weight of 2445.43 g/mol, XLogP of 26.39, 38 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;ethyl 2-[4-phenyl-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-phenylphenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 157347261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).