lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide

C167H198BBrCl5F14LiN10O35S3 — CID 162237711

IUPAClithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide
SMILESCOC(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.COC(=O)CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)CC1CCC(=O)CC1.COC(=O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.O=C(O)c1ccc2nc(CC3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H][H].[Li+].[OH-]
InChIInChI=1S/C31H31ClFN3O4.C21H23ClFNO3.C21H21ClFNO3.C20H21ClFNO3.C15H25BO4.C14H23N.C12H8BrClFNO.C12H16N2O3.C10H13F3O5S.C9H14O3.C2F6O5S2.Li.H2O.H2/c32-23-10-8-22(25(33)16-23)18-40-30-3-1-2-26(35-30)20-6-4-19(5-7-20)14-29-34-27-11-9-21(31(37)38)15-28(27)36(29)17-24-12-13-39-24;2*1-26-21(25)11-14-5-7-15(8-6-14)19-3-2-4-20(24-19)27-13-16-9-10-17(22)12-18(16)23;21-16-9-8-15(17(22)11-16)12-26-19-3-1-2-18(23-19)14-6-4-13(5-7-14)10-20(24)25;1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9;1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;/h1-3,8-11,15-16,19-20,24H,4-7,12-14,17-18H2,(H,37,38);2-4,9-10,12,14-15H,5-8,11,13H2,1H3;2-4,7,9-10,12,14H,5-6,8,11,13H2,1H3;1-3,8-9,11,13-14H,4-7,10,12H2,(H,24,25);8,11H,6-7,9-10H2,1-5H3;8-9H,1-7H3;1-6H,7H2;2-3,6,9,14H,4-5,7,13H2,1H3;4,7H,2-3,5-6H2,1H3;7H,2-6H2,1H3;;;1H2;1H/q;;;;;;;;;;;+1;;/p-1/t19?,20?,24-;;;;;;;9-;;;;;;/m0......0....../s1
InChIKeyZWHAZTFWAYBQCW-LCWIRNEPSA-M
MW3542.55 g/mol
LogP36.05
Rot. Bonds45

About lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide

lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide (PubChem CID 162237711) has the molecular formula C167H198BBrCl5F14LiN10O35S3 and a molecular weight of 3542.55 g/mol. Its IUPAC name is lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide.

Molecular Properties

Compound Namelithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide
PubChem CID162237711
Molecular FormulaC167H198BBrCl5F14LiN10O35S3
Molecular Weight3542.55 g/mol
Exact Mass3537.08
IUPAC Namelithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide
SMILESCOC(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.COC(=O)CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)CC1CCC(=O)CC1.COC(=O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.O=C(O)c1ccc2nc(CC3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H][H].[Li+].[OH-]
InChIInChI=1S/C31H31ClFN3O4.C21H23ClFNO3.C21H21ClFNO3.C20H21ClFNO3.C15H25BO4.C14H23N.C12H8BrClFNO.C12H16N2O3.C10H13F3O5S.C9H14O3.C2F6O5S2.Li.H2O.H2/c32-23-10-8-22(25(33)16-23)18-40-30-3-1-2-26(35-30)20-6-4-19(5-7-20)14-29-34-27-11-9-21(31(37)38)15-28(27)36(29)17-24-12-13-39-24;2*1-26-21(25)11-14-5-7-15(8-6-14)19-3-2-4-20(24-19)27-13-16-9-10-17(22)12-18(16)23;21-16-9-8-15(17(22)11-16)12-26-19-3-1-2-18(23-19)14-6-4-13(5-7-14)10-20(24)25;1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9;1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;/h1-3,8-11,15-16,19-20,24H,4-7,12-14,17-18H2,(H,37,38);2-4,9-10,12,14-15H,5-8,11,13H2,1H3;2-4,7,9-10,12,14H,5-6,8,11,13H2,1H3;1-3,8-9,11,13-14H,4-7,10,12H2,(H,24,25);8,11H,6-7,9-10H2,1-5H3;8-9H,1-7H3;1-6H,7H2;2-3,6,9,14H,4-5,7,13H2,1H3;4,7H,2-3,5-6H2,1H3;7H,2-6H2,1H3;;;1H2;1H/q;;;;;;;;;;;+1;;/p-1/t19?,20?,24-;;;;;;;9-;;;;;;/m0......0....../s1
InChIKeyZWHAZTFWAYBQCW-LCWIRNEPSA-M
XLogP36.05
TPSA616.63 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds45
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003542.55
LogP ≤ 536.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

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

Analyze lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166715616
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 169026146
methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175451154
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016021
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164520171
methyl 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155203078
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856845
methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 151312367
2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 178098806
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide?
The IUPAC name of lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide (CID 162237711) is lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide.
What is the SMILES notation for lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide?
The canonical SMILES for lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide is COC(=O)CC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.COC(=O)CC1CC=C(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)CC1CCC(=O)CC1.COC(=O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.COC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Fc1cc(Cl)ccc1COc1cccc(Br)n1.O=C(O)CC1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.O=C(O)c1ccc2nc(CC3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H][H].[Li+].[OH-].
What is the InChIKey of lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide?
The InChIKey is ZWHAZTFWAYBQCW-LCWIRNEPSA-M. The full InChI is InChI=1S/C31H31ClFN3O4.C21H23ClFNO3.C21H21ClFNO3.C20H21ClFNO3.C15H25BO4.C14H23N.C12H8BrClFNO.C12H16N2O3.C10H13F3O5S.C9H14O3.C2F6O5S2.Li.H2O.H2/c32-23-10-8-22(25(33)16-23)18-40-30-3-1-2-26(35-30)20-6-4-19(5-7-20)14-29-34-27-11-9-21(31(37)38)15-28(27)36(29)17-24-12-13-39-24;2*1-26-21(25)11-14-5-7-15(8-6-14)19-3-2-4-20(24-19)27-13-16-9-10-17(22)12-18(16)23;21-16-9-8-15(17(22)11-16)12-26-19-3-1-2-18(23-19)14-6-4-13(5-7-14)10-20(24)25;1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;13-11-2-1-3-12(16-11)17-7-8-4-5-9(14)6-10(8)15;1-16-12(15)8-2-3-10(13)11(6-8)14-7-9-4-5-17-9;1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13;1-12-9(11)6-7-2-4-8(10)5-3-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;/h1-3,8-11,15-16,19-20,24H,4-7,12-14,17-18H2,(H,37,38);2-4,9-10,12,14-15H,5-8,11,13H2,1H3;2-4,7,9-10,12,14H,5-6,8,11,13H2,1H3;1-3,8-9,11,13-14H,4-7,10,12H2,(H,24,25);8,11H,6-7,9-10H2,1-5H3;8-9H,1-7H3;1-6H,7H2;2-3,6,9,14H,4-5,7,13H2,1H3;4,7H,2-3,5-6H2,1H3;7H,2-6H2,1H3;;;1H2;1H/q;;;;;;;;;;;+1;;/p-1/t19?,20?,24-;;;;;;;9-;;;;;;/m0......0....../s1.
What are the key properties of lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide?
lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide has a molecular weight of 3542.55 g/mol, XLogP of 36.05, 45 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine;2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetic acid;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-ditert-butyl-4-methylpyridine;methyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]acetate;methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate;methyl 2-(4-oxocyclohexyl)acetate;methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;methyl 2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]acetate;molecular hydrogen;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide is sourced from PubChem (CID 162237711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).