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

C114H116B3BrCl2F15LiN6O23 — CID 167572388

About lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 167572388) has the molecular formula C114H116B3BrCl2F15LiN6O23 and a molecular weight of 2413.36 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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: 167572388
• Molecular Formula: C114H116B3BrCl2F15LiN6O23
• Molecular Weight: 2413.36 g/mol
• Exact Mass: 2410.69
• IUPAC Name: lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F.NCc1nccc(Cl)c1F.[Li+].[OH-]
• InChI: InChI=1S/C26H28BF3O6.C26H22F4N2O4.C24H18F4N2O4.C20H16BrF3O4.C12H24B2O4.C6H6ClFN2.ClH.Li.H2O/c1-6-32-22(31)13-17-9-7-8-10-21(17)33-14-16-11-18-19(26(28,29)30)15-34-23(18)20(12-16)27-35-24(2,3)25(4,5)36-27;1-2-34-23(33)11-16-5-3-4-6-22(16)35-13-15-9-18(17-7-8-32-21(12-31)24(17)27)25-19(10-15)20(14-36-25)26(28,29)30;25-22-15(5-6-30-19(22)10-29)16-7-13(8-17-18(24(26,27)28)12-34-23(16)17)11-33-20-4-2-1-3-14(20)9-21(31)32;1-2-26-18(25)9-13-5-3-4-6-17(13)27-10-12-7-14-15(20(22,23)24)11-28-19(14)16(21)8-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-4-1-2-10-5(3-9)6(4)8;;;/h7-12,15H,6,13-14H2,1-5H3;3-10,14H,2,11-13,31H2,1H3;1-8,12H,9-11,29H2,(H,31,32);3-8,11H,2,9-10H2,1H3;1-8H3;1-2H,3,9H2;1H;;1H2/q;;;;;;;+1;/p-1
• InChIKey: RTVPJQZQJHUAKP-UHFFFAOYSA-M
• XLogP: 23.28
• TPSA: 407.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.36
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 167572388) is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occ(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)c1F.NCc1nccc(Cl)c1F.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 RTVPJQZQJHUAKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28BF3O6.C26H22F4N2O4.C24H18F4N2O4.C20H16BrF3O4.C12H24B2O4.C6H6ClFN2.ClH.Li.H2O/c1-6-32-22(31)13-17-9-7-8-10-21(17)33-14-16-11-18-19(26(28,29)30)15-34-23(18)20(12-16)27-35-24(2,3)25(4,5)36-27;1-2-34-23(33)11-16-5-3-4-6-22(16)35-13-15-9-18(17-7-8-32-21(12-31)24(17)27)25-19(10-15)20(14-36-25)26(28,29)30;25-22-15(5-6-30-19(22)10-29)16-7-13(8-17-18(24(26,27)28)12-34-23(16)17)11-33-20-4-2-1-3-14(20)9-21(31)32;1-2-26-18(25)9-13-5-3-4-6-17(13)27-10-12-7-14-15(20(22,23)24)11-28-19(14)16(21)8-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-4-1-2-10-5(3-9)6(4)8;;;/h7-12,15H,6,13-14H2,1-5H3;3-10,14H,2,11-13,31H2,1H3;1-8,12H,9-11,29H2,(H,31,32);3-8,11H,2,9-10H2,1H3;1-8H3;1-2H,3,9H2;1H;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 2413.36 g/mol, XLogP of 23.28, 30 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;(4-chloro-3-fluoro-2-pyridinyl)methanamine;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-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 167572388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).