lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

C121H133BF3LiN8O27S — CID 160783329

About lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160783329) has the molecular formula C121H133BF3LiN8O27S and a molecular weight of 2238.24 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 160783329
• Molecular Formula: C121H133BF3LiN8O27S
• Molecular Weight: 2238.24 g/mol
• Exact Mass: 2236.92
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2oc(C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(C)oc2c1.Cc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C31H34N2O6.C26H26N2O4.C24H22N2O4.C21H22O7S.C17H27BN2O4.C2HF3O.Li.H2O/c1-6-36-29(34)17-23-9-7-8-10-27(23)37-19-21-14-25(26-13-20(2)38-28(26)15-21)22-11-12-32-24(16-22)18-33-30(35)39-31(3,4)5;1-3-30-25(29)14-20-6-4-5-7-24(20)31-16-18-11-21-10-17(2)32-26(21)23(12-18)19-8-9-28-22(13-19)15-27;1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28;1-4-25-21(22)12-16-7-5-6-8-18(16)26-13-15-10-19-17(9-14(2)27-19)20(11-15)28-29(3,23)24;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;3-2(4,5)1-6;;/h7-16H,6,17-19H2,1-5H3,(H,33,35);4-13H,3,14-16,27H2,1-2H3;2-11H,12-14,25H2,1H3,(H,27,28);5-11H,4,12-13H2,1-3H3;8-10H,11H2,1-7H3,(H,20,21);1H;;1H2/q;;;;;;+1;/p-1
• InChIKey: SAWHPMYKMPVRJS-UHFFFAOYSA-M
• XLogP: 19.67
• TPSA: 494.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.24
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160783329) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2oc(C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(C)oc2c1.Cc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is SAWHPMYKMPVRJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O6.C26H26N2O4.C24H22N2O4.C21H22O7S.C17H27BN2O4.C2HF3O.Li.H2O/c1-6-36-29(34)17-23-9-7-8-10-27(23)37-19-21-14-25(26-13-20(2)38-28(26)15-21)22-11-12-32-24(16-22)18-33-30(35)39-31(3,4)5;1-3-30-25(29)14-20-6-4-5-7-24(20)31-16-18-11-21-10-17(2)32-26(21)23(12-18)19-8-9-28-22(13-19)15-27;1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28;1-4-25-21(22)12-16-7-5-6-8-18(16)26-13-15-10-19-17(9-14(2)27-19)20(11-15)28-29(3,23)24;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;3-2(4,5)1-6;;/h7-16H,6,17-19H2,1-5H3,(H,33,35);4-13H,3,14-16,27H2,1-2H3;2-11H,12-14,25H2,1H3,(H,27,28);5-11H,4,12-13H2,1-3H3;8-10H,11H2,1-7H3,(H,20,21);1H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2238.24 g/mol, XLogP of 19.67, 35 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).