lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide

C154H136Br4F13LiN16O24 — CID 159021084

IUPAClithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide
SMILESCC#N.CC(=O)O.CCC1COC(Cn2c(Cc3cc(F)c(Br)cc3F)nc3ccc(C(=O)OC)cc32)C1.COC(=O)c1ccc(CC(=O)Cc2cc(F)c(Br)cc2F)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc(N)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC34CC(CO3)C4)c2c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CO4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.O=C(O)Cc1cc(F)c(Br)cc1F.[Li+].[OH-]
InChIInChI=1S/C35H27F3N4O4.C34H25F3N4O4.C23H23BrF2N2O3.C23H22BrF2NO4.C14H18N2O3.C13H8BrFN2O.C8H5BrF2O2.C2H3N.C2H4O2.Li.H2O/c1-44-34(43)22-7-8-30-31(11-22)42(19-35-14-21(15-35)17-46-35)32(40-30)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)45-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-44-32-3-1-2-28(40-32)24-12-26(36)23(9-27(24)37)11-31-39-29-7-6-21(33(42)43)10-30(29)41(31)18-34-13-20(14-34)16-45-34;1-3-13-6-16(31-12-13)11-28-21-8-14(23(29)30-2)4-5-20(21)27-22(28)9-15-7-19(26)17(24)10-18(15)25;1-30-22(29)15-3-2-14(21(7-15)27-12-23-9-13(10-23)11-31-23)4-17(28)5-16-6-20(26)18(24)8-19(16)25;1-18-13(17)10-2-3-11(15)12(4-10)16-8-14-5-9(6-14)7-19-14;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-5-3-6(10)4(1-7(5)11)2-8(12)13;1-2-3;1-2(3)4;;/h2-11,13,21H,12,14-15,17-19H2,1H3;1-10,12,20H,11,13-14,16-18H2,(H,42,43);4-5,7-8,10,13,16H,3,6,9,11-12H2,1-2H3;2-3,6-8,13,27H,4-5,9-12H2,1H3;2-4,9,16H,5-8,15H2,1H3;1-6H,8H2;1,3H,2H2,(H,12,13);1H3;1H3,(H,3,4);;1H2/q;;;;;;;;;+1;/p-1
InChIKeyXQMFDDLJMLXTII-UHFFFAOYSA-M
MW3168.40 g/mol
LogP27.57
Rot. Bonds41

About lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide

lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide (PubChem CID 159021084) has the molecular formula C154H136Br4F13LiN16O24 and a molecular weight of 3168.40 g/mol. Its IUPAC name is lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide
PubChem CID159021084
Molecular FormulaC154H136Br4F13LiN16O24
Molecular Weight3168.40 g/mol
Exact Mass3162.66
IUPAC Namelithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide
SMILESCC#N.CC(=O)O.CCC1COC(Cn2c(Cc3cc(F)c(Br)cc3F)nc3ccc(C(=O)OC)cc32)C1.COC(=O)c1ccc(CC(=O)Cc2cc(F)c(Br)cc2F)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc(N)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC34CC(CO3)C4)c2c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CO4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.O=C(O)Cc1cc(F)c(Br)cc1F.[Li+].[OH-]
InChIInChI=1S/C35H27F3N4O4.C34H25F3N4O4.C23H23BrF2N2O3.C23H22BrF2NO4.C14H18N2O3.C13H8BrFN2O.C8H5BrF2O2.C2H3N.C2H4O2.Li.H2O/c1-44-34(43)22-7-8-30-31(11-22)42(19-35-14-21(15-35)17-46-35)32(40-30)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)45-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-44-32-3-1-2-28(40-32)24-12-26(36)23(9-27(24)37)11-31-39-29-7-6-21(33(42)43)10-30(29)41(31)18-34-13-20(14-34)16-45-34;1-3-13-6-16(31-12-13)11-28-21-8-14(23(29)30-2)4-5-20(21)27-22(28)9-15-7-19(26)17(24)10-18(15)25;1-30-22(29)15-3-2-14(21(7-15)27-12-23-9-13(10-23)11-31-23)4-17(28)5-16-6-20(26)18(24)8-19(16)25;1-18-13(17)10-2-3-11(15)12(4-10)16-8-14-5-9(6-14)7-19-14;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-5-3-6(10)4(1-7(5)11)2-8(12)13;1-2-3;1-2(3)4;;/h2-11,13,21H,12,14-15,17-19H2,1H3;1-10,12,20H,11,13-14,16-18H2,(H,42,43);4-5,7-8,10,13,16H,3,6,9,11-12H2,1-2H3;2-3,6-8,13,27H,4-5,9-12H2,1H3;2-4,9,16H,5-8,15H2,1H3;1-6H,8H2;1,3H,2H2,(H,12,13);1H3;1H3,(H,3,4);;1H2/q;;;;;;;;;+1;/p-1
InChIKeyXQMFDDLJMLXTII-UHFFFAOYSA-M
XLogP27.57
TPSA575.38 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003168.40
LogP ≤ 527.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide?
The IUPAC name of lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide (CID 159021084) is lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide.
What is the SMILES notation for lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide?
The canonical SMILES for lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide is CC#N.CC(=O)O.CCC1COC(Cn2c(Cc3cc(F)c(Br)cc3F)nc3ccc(C(=O)OC)cc32)C1.COC(=O)c1ccc(CC(=O)Cc2cc(F)c(Br)cc2F)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc(N)c(NCC23CC(CO2)C3)c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC34CC(CO3)C4)c2c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CO4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.O=C(O)Cc1cc(F)c(Br)cc1F.[Li+].[OH-].
What is the InChIKey of lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide?
The InChIKey is XQMFDDLJMLXTII-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H27F3N4O4.C34H25F3N4O4.C23H23BrF2N2O3.C23H22BrF2NO4.C14H18N2O3.C13H8BrFN2O.C8H5BrF2O2.C2H3N.C2H4O2.Li.H2O/c1-44-34(43)22-7-8-30-31(11-22)42(19-35-14-21(15-35)17-46-35)32(40-30)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)45-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-44-32-3-1-2-28(40-32)24-12-26(36)23(9-27(24)37)11-31-39-29-7-6-21(33(42)43)10-30(29)41(31)18-34-13-20(14-34)16-45-34;1-3-13-6-16(31-12-13)11-28-21-8-14(23(29)30-2)4-5-20(21)27-22(28)9-15-7-19(26)17(24)10-18(15)25;1-30-22(29)15-3-2-14(21(7-15)27-12-23-9-13(10-23)11-31-23)4-17(28)5-16-6-20(26)18(24)8-19(16)25;1-18-13(17)10-2-3-11(15)12(4-10)16-8-14-5-9(6-14)7-19-14;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-5-3-6(10)4(1-7(5)11)2-8(12)13;1-2-3;1-2(3)4;;/h2-11,13,21H,12,14-15,17-19H2,1H3;1-10,12,20H,11,13-14,16-18H2,(H,42,43);4-5,7-8,10,13,16H,3,6,9,11-12H2,1-2H3;2-3,6-8,13,27H,4-5,9-12H2,1H3;2-4,9,16H,5-8,15H2,1H3;1-6H,8H2;1,3H,2H2,(H,12,13);1H3;1H3,(H,3,4);;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide?
lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide has a molecular weight of 3168.40 g/mol, XLogP of 27.57, 41 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetic acid;acetonitrile;2-(4-bromo-2,5-difluorophenyl)acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[(4-ethyloxolan-2-yl)methyl]benzimidazole-5-carboxylate;methyl 4-[3-(4-bromo-2,5-difluorophenyl)-2-oxopropyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethylamino)benzoate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylate;hydroxide is sourced from PubChem (CID 159021084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).