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

C₉₇H₁₁₅BClF₃N₄O₁₉S₂ — CID 157217363

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane (PubChem CID 157217363) has the molecular formula C₉₇H₁₁₅BClF₃N₄O₁₉S₂ and a molecular weight of 1808.39 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane
• PubChem CID: 157217363
• Molecular Formula: C₉₇H₁₁₅BClF₃N₄O₁₉S₂
• Molecular Weight: 1808.39 g/mol
• Exact Mass: 1806.73
• IUPAC Name: 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane
• SMILES: C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccc(F)cc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1
• InChI: InChI=1S/C32H36FNO6S.C27H32BFO7.C25H23FN2O5.C11H16ClNOS.2CH4/c1-6-38-30(35)18-23-15-25(33)7-8-29(23)39-19-21-13-24-17-27(20-37-5)40-31(24)28(14-21)22-9-11-34-26(16-22)10-12-41(36)32(2,3)4;1-7-32-24(30)14-18-12-20(29)8-9-23(18)33-15-17-10-19-13-21(16-31-6)34-25(19)22(11-17)28-35-26(2,3)27(4,5)36-28;1-31-14-21-10-18-6-15(13-32-23-3-2-19(26)8-17(23)11-24(29)30)7-22(25(18)33-21)16-4-5-28-20(9-16)12-27;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;/h7-9,11,13-17H,6,10,12,18-20H2,1-5H3;8-13H,7,14-16H2,1-6H3;2-10H,11-14,27H2,1H3,(H,29,30);4,6,8H,5,7H2,1-3H3;2*1H4/t41-;;;15-;;/m1..1../s1
• InChIKey: ASOORKMZDSTVJZ-LFZGKWMBSA-N
• XLogP: 19.80
• TPSA: 301.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.39
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane (CID 157217363) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane.

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

The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane is C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccc(F)cc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1.

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

The InChIKey is ASOORKMZDSTVJZ-LFZGKWMBSA-N. The full InChI is InChI=1S/C32H36FNO6S.C27H32BFO7.C25H23FN2O5.C11H16ClNOS.2CH4/c1-6-38-30(35)18-23-15-25(33)7-8-29(23)39-19-21-13-24-17-27(20-37-5)40-31(24)28(14-21)22-9-11-34-26(16-22)10-12-41(36)32(2,3)4;1-7-32-24(30)14-18-12-20(29)8-9-23(18)33-15-17-10-19-13-21(16-31-6)34-25(19)22(11-17)28-35-26(2,3)27(4,5)36-28;1-31-14-21-10-18-6-15(13-32-23-3-2-19(26)8-17(23)11-24(29)30)7-22(25(18)33-21)16-4-5-28-20(9-16)12-27;1-11(2,3)15(14)7-5-10-8-9(12)4-6-13-10;;/h7-9,11,13-17H,6,10,12,18-20H2,1-5H3;8-13H,7,14-16H2,1-6H3;2-10H,11-14,27H2,1H3,(H,29,30);4,6,8H,5,7H2,1-3H3;2*1H4/t41-;;;15-;;/m1..1../s1.

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane has a molecular weight of 1808.39 g/mol, XLogP of 19.80, 33 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[2-(methoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane is sourced from PubChem (CID 157217363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157217363 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.