lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

C118H126BClF7LiN8O24 — CID 161294979

About lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 161294979) has the molecular formula C118H126BClF7LiN8O24 and a molecular weight of 2226.53 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 161294979
• Molecular Formula: C118H126BClF7LiN8O24
• Molecular Weight: 2226.53 g/mol
• Exact Mass: 2224.87
• IUPAC Name: lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: C.C.CC(C)(C)OC(=O)NCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C30H31FN2O6.C25H29BO6.C25H23FN2O4.C23H19FN2O4.C11H14ClFN2O2.C2HF3O.2CH4.Li.H2O/c1-5-36-26(34)16-20-8-6-7-9-25(20)38-18-19-14-21-11-13-37-28(21)23(15-19)22-10-12-32-24(27(22)31)17-33-29(35)39-30(2,3)4;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;1-2-30-23(29)13-17-5-3-4-6-22(17)32-15-16-11-18-8-10-31-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26;24-22-17(5-7-26-19(22)12-25)18-10-14(9-16-6-8-29-23(16)18)13-30-20-4-2-1-3-15(20)11-21(27)28;1-11(2,3)17-10(16)15-6-8-9(13)7(12)4-5-14-8;3-2(4,5)1-6;;;;/h6-15H,5,16-18H2,1-4H3,(H,33,35);7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);4-5H,6H2,1-3H3,(H,15,16);1H;2*1H4;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: VGVXFENULZPCLL-UHFFFAOYSA-M
• XLogP: 21.58
• TPSA: 451.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.53
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (CID 161294979) is lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is C.C.CC(C)(C)OC(=O)NCc1nccc(Cl)c1F.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is VGVXFENULZPCLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31FN2O6.C25H29BO6.C25H23FN2O4.C23H19FN2O4.C11H14ClFN2O2.C2HF3O.2CH4.Li.H2O/c1-5-36-26(34)16-20-8-6-7-9-25(20)38-18-19-14-21-11-13-37-28(21)23(15-19)22-10-12-32-24(27(22)31)17-33-29(35)39-30(2,3)4;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;1-2-30-23(29)13-17-5-3-4-6-22(17)32-15-16-11-18-8-10-31-25(18)20(12-16)19-7-9-28-21(14-27)24(19)26;24-22-17(5-7-26-19(22)12-25)18-10-14(9-16-6-8-29-23(16)18)13-30-20-4-2-1-3-15(20)11-21(27)28;1-11(2,3)17-10(16)15-6-8-9(13)7(12)4-5-14-8;3-2(4,5)1-6;;;;/h6-15H,5,16-18H2,1-4H3,(H,33,35);7-14H,6,15-16H2,1-5H3;3-12H,2,13-15,27H2,1H3;1-10H,11-13,25H2,(H,27,28);4-5H,6H2,1-3H3,(H,15,16);1H;2*1H4;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2226.53 g/mol, XLogP of 21.58, 33 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;tert-butyl N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 161294979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).