Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
C155H176B3Cl2F9ILiN6O34S2 — CID 157058318
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
SMILESCC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(I)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccc(F)cc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.Cl.[Li+].[OH-]
InChIInChI=1S/C32H35F2NO6S.C27H32BFO7.C27H26F2N2O5.C25H22F2N2O5.C21H20FIO5.C12H24B2O4.C11H15ClFNOS.ClH.Li.H2O/c1-6-39-29(36)17-21-15-23(33)7-8-28(21)40-18-20-13-22-16-24(19-38-5)41-31(22)26(14-20)25-9-11-35-27(30(25)34)10-12-42(37)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;1-3-34-25(32)12-17-10-19(28)4-5-24(17)35-14-16-8-18-11-20(15-33-2)36-27(18)22(9-16)21-6-7-31-23(13-30)26(21)29;1-32-13-18-9-16-6-14(12-33-22-3-2-17(26)8-15(22)10-23(30)31)7-20(25(16)34-18)19-4-5-29-21(11-28)24(19)27;1-3-26-20(24)10-14-8-16(22)4-5-19(14)27-11-13-6-15-9-17(12-25-2)28-21(15)18(23)7-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h7-9,11,13-16H,6,10,12,17-19H2,1-5H3;8-13H,7,14-16H2,1-6H3;4-11H,3,12-15,30H2,1-2H3;2-9H,10-13,28H2,1H3,(H,30,31);4-9H,3,10-12H2,1-2H3;1-8H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t42-;;;;;;16-;;;/m1.....1.../s1
InChIKeyMDNFALKXMGYTOJ-RCPMWQOTSA-M
MW3139.42 g/mol
LogP28.51
Rot. Bonds52
About Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride
Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride (PubChem CID 157058318) has the molecular formula C155H176B3Cl2F9ILiN6O34S2 and a molecular weight of 3139.42 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride.
Molecular Properties
| Compound Name | Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 157058318 |
| Molecular Formula | C155H176B3Cl2F9ILiN6O34S2 |
| Molecular Weight | 3139.42 g/mol |
| Exact Mass | 3137.04 |
| IUPAC Name | lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride |
| SMILES | CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(I)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccc(F)cc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.Cl.[Li+].[OH-] |
| InChI | InChI=1S/C32H35F2NO6S.C27H32BFO7.C27H26F2N2O5.C25H22F2N2O5.C21H20FIO5.C12H24B2O4.C11H15ClFNOS.ClH.Li.H2O/c1-6-39-29(36)17-21-15-23(33)7-8-28(21)40-18-20-13-22-16-24(19-38-5)41-31(22)26(14-20)25-9-11-35-27(30(25)34)10-12-42(37)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;1-3-34-25(32)12-17-10-19(28)4-5-24(17)35-14-16-8-18-11-20(15-33-2)36-27(18)22(9-16)21-6-7-31-23(13-30)26(21)29;1-32-13-18-9-16-6-14(12-33-22-3-2-17(26)8-15(22)10-23(30)31)7-20(25(16)34-18)19-4-5-29-21(11-28)24(19)27;1-3-26-20(24)10-14-8-16(22)4-5-19(14)27-11-13-6-15-9-17(12-25-2)28-21(15)18(23)7-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h7-9,11,13-16H,6,10,12,17-19H2,1-5H3;8-13H,7,14-16H2,1-6H3;4-11H,3,12-15,30H2,1-2H3;2-9H,10-13,28H2,1H3,(H,30,31);4-9H,3,10-12H2,1-2H3;1-8H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t42-;;;;;;16-;;;/m1.....1.../s1 |
| InChIKey | MDNFALKXMGYTOJ-RCPMWQOTSA-M |
| XLogP | 28.51 |
| TPSA | 523.62 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 213 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3139.42 |
| LogP ≤ 5 | 28.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?
The IUPAC name of Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride (CID 157058318) is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride.
What is the SMILES notation for Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?
The canonical SMILES for Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(COC)cc2c1.CCOC(=O)Cc1cc(F)ccc1OCc1cc(I)c2oc(COC)cc2c1.COCc1cc2cc(COc3ccc(F)cc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.Cl.[Li+].[OH-].
What is the InChIKey of Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?
The InChIKey is MDNFALKXMGYTOJ-RCPMWQOTSA-M. The full InChI is InChI=1S/C32H35F2NO6S.C27H32BFO7.C27H26F2N2O5.C25H22F2N2O5.C21H20FIO5.C12H24B2O4.C11H15ClFNOS.ClH.Li.H2O/c1-6-39-29(36)17-21-15-23(33)7-8-28(21)40-18-20-13-22-16-24(19-38-5)41-31(22)26(14-20)25-9-11-35-27(30(25)34)10-12-42(37)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;1-3-34-25(32)12-17-10-19(28)4-5-24(17)35-14-16-8-18-11-20(15-33-2)36-27(18)22(9-16)21-6-7-31-23(13-30)26(21)29;1-32-13-18-9-16-6-14(12-33-22-3-2-17(26)8-15(22)10-23(30)31)7-20(25(16)34-18)19-4-5-29-21(11-28)24(19)27;1-3-26-20(24)10-14-8-16(22)4-5-19(14)27-11-13-6-15-9-17(12-25-2)28-21(15)18(23)7-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h7-9,11,13-16H,6,10,12,17-19H2,1-5H3;8-13H,7,14-16H2,1-6H3;4-11H,3,12-15,30H2,1-2H3;2-9H,10-13,28H2,1H3,(H,30,31);4-9H,3,10-12H2,1-2H3;1-8H3;4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t42-;;;;;;16-;;;/m1.....1.../s1.
What are the key properties of Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride?
Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride has a molecular weight of 3139.42 g/mol, XLogP of 28.51, 52 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate;ethyl 2-[5-fluoro-2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrochloride is sourced from PubChem (CID 157058318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157058318 — identifiers, structure, computed properties (public domain)
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