lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C118H120BCl2F16LiN10O17S2 — CID 167644464

About lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 167644464) has the molecular formula C118H120BCl2F16LiN10O17S2 and a molecular weight of 2407.07 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 167644464
• Molecular Formula: C118H120BCl2F16LiN10O17S2
• Molecular Weight: 2407.07 g/mol
• Exact Mass: 2404.76
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(F)(F)F)c2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C(F)(F)F)c1F.[Li+].[OH-]
• InChI: InChI=1S/C31H32F4N2O4S.C26H29BF3NO5.C26H23F4N3O3.C24H19F4N3O3.C11H15ClFNOS.ClH.Li.H2O/c1-5-40-28(38)18-21-8-6-7-9-27(21)41-19-20-16-24(22-11-14-37(26(22)17-20)31(33,34)35)23-10-13-36-25(29(23)32)12-15-42(39)30(2,3)4;1-6-33-23(32)15-18-9-7-8-10-22(18)34-16-17-13-20(27-35-24(2,3)25(4,5)36-27)19-11-12-31(21(19)14-17)26(28,29)30;1-2-35-24(34)13-17-5-3-4-6-23(17)36-15-16-11-20(19-7-9-32-21(14-31)25(19)27)18-8-10-33(22(18)12-16)26(28,29)30;25-23-17(5-7-30-19(23)12-29)18-9-14(10-20-16(18)6-8-31(20)24(26,27)28)13-34-21-4-2-1-3-15(21)11-22(32)33;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,31H2,1H3;1-10H,11-13,29H2,(H,32,33);4,6H,5,7H2,1-3H3;1H;;1H2/q;;;;;;+1;/p-1/t42-;;;;16-;;;/m1...1.../s1
• InChIKey: ACFXLRBEHWCYCP-QGAMIWHXSA-M
• XLogP: 22.85
• TPSA: 359.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.07
LogP ≤ 5	22.85
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 lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 167644464) is lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2ccn(C(F)(F)F)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(F)(F)F)c2c1.Cl.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C(F)(F)F)c1F.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is ACFXLRBEHWCYCP-QGAMIWHXSA-M. The full InChI is InChI=1S/C31H32F4N2O4S.C26H29BF3NO5.C26H23F4N3O3.C24H19F4N3O3.C11H15ClFNOS.ClH.Li.H2O/c1-5-40-28(38)18-21-8-6-7-9-27(21)41-19-20-16-24(22-11-14-37(26(22)17-20)31(33,34)35)23-10-13-36-25(29(23)32)12-15-42(39)30(2,3)4;1-6-33-23(32)15-18-9-7-8-10-22(18)34-16-17-13-20(27-35-24(2,3)25(4,5)36-27)19-11-12-31(21(19)14-17)26(28,29)30;1-2-35-24(34)13-17-5-3-4-6-23(17)36-15-16-11-20(19-7-9-32-21(14-31)25(19)27)18-8-10-33(22(18)12-16)26(28,29)30;25-23-17(5-7-30-19(23)12-29)18-9-14(10-20-16(18)6-8-31(20)24(26,27)28)13-34-21-4-2-1-3-15(21)11-22(32)33;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;;;/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3;7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,31H2,1H3;1-10H,11-13,29H2,(H,32,33);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-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 2407.07 g/mol, XLogP of 22.85, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloro-3-fluoropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 167644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).