lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide

C222H266BrF14LiN29NaO43 — CID 163415325

IUPAClithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.O=CC(F)(F)F.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C33H33F2N5O4.2C31H29F2N5O4.C26H37FN2O6.C25H34FN3O5.C20H26FN3O3.C14H25NO4.C13H8BrFN2O.C13H17FN2O3.C12H21NO4.C2HF3O.C2H4O2.Li.Na.2H2O/c1-2-42-33(41)25-8-9-27-32(31(25)35)40(19-24-12-15-43-24)29(37-27)17-21-10-13-39(14-11-21)28-4-3-5-30(38-28)44-20-23-7-6-22(18-36)16-26(23)34;2*32-24-14-20(16-34)4-5-21(24)18-42-28-3-1-2-26(36-28)37-11-8-19(9-12-37)15-27-35-25-7-6-23(31(39)40)29(33)30(25)38(27)17-22-10-13-41-22;1-5-33-24(31)21-7-6-18(23(22(21)27)28-16-20-10-13-34-20)15-19(30)14-17-8-11-29(12-9-17)25(32)35-26(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;3-2(4,5)1-6;1-2(3)4;;;;/h3-9,16,21,24H,2,10-15,17,19-20H2,1H3;2*1-7,14,19,22H,8-13,15,17-18H2,(H,39,40);6-7,17,20,28H,5,8-16H2,1-4H3;6-7,16-17H,5,8-15H2,1-4H3;3-4,13-14,22H,2,5-12H2,1H3;11H,5-10H2,1-4H3;1-6H,8H2;3-4,8,16H,2,5-7,15H2,1H3;9H,4-8H2,1-3H3,(H,14,15);1H;1H3,(H,3,4);;;2*1H2/q;;;;;;;;;;;;2*+1;;/p-2/t24-;2*22-;20-;17-;14-;;;8-;;;;;;;/m000000..0......./s1
InChIKeyMCMVFJMKYVFROF-QSXVQVFMSA-L
MW4404.54 g/mol
LogP31.57
Rot. Bonds62

About lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide

lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide (PubChem CID 163415325) has the molecular formula C222H266BrF14LiN29NaO43 and a molecular weight of 4404.54 g/mol. Its IUPAC name is lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide.

Molecular Properties

Compound Namelithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
PubChem CID163415325
Molecular FormulaC222H266BrF14LiN29NaO43
Molecular Weight4404.54 g/mol
Exact Mass4400.85
IUPAC Namelithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.O=CC(F)(F)F.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C33H33F2N5O4.2C31H29F2N5O4.C26H37FN2O6.C25H34FN3O5.C20H26FN3O3.C14H25NO4.C13H8BrFN2O.C13H17FN2O3.C12H21NO4.C2HF3O.C2H4O2.Li.Na.2H2O/c1-2-42-33(41)25-8-9-27-32(31(25)35)40(19-24-12-15-43-24)29(37-27)17-21-10-13-39(14-11-21)28-4-3-5-30(38-28)44-20-23-7-6-22(18-36)16-26(23)34;2*32-24-14-20(16-34)4-5-21(24)18-42-28-3-1-2-26(36-28)37-11-8-19(9-12-37)15-27-35-25-7-6-23(31(39)40)29(33)30(25)38(27)17-22-10-13-41-22;1-5-33-24(31)21-7-6-18(23(22(21)27)28-16-20-10-13-34-20)15-19(30)14-17-8-11-29(12-9-17)25(32)35-26(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;3-2(4,5)1-6;1-2(3)4;;;;/h3-9,16,21,24H,2,10-15,17,19-20H2,1H3;2*1-7,14,19,22H,8-13,15,17-18H2,(H,39,40);6-7,17,20,28H,5,8-16H2,1-4H3;6-7,16-17H,5,8-15H2,1-4H3;3-4,13-14,22H,2,5-12H2,1H3;11H,5-10H2,1-4H3;1-6H,8H2;3-4,8,16H,2,5-7,15H2,1H3;9H,4-8H2,1-3H3,(H,14,15);1H;1H3,(H,3,4);;;2*1H2/q;;;;;;;;;;;;2*+1;;/p-2/t24-;2*22-;20-;17-;14-;;;8-;;;;;;;/m000000..0......./s1
InChIKeyMCMVFJMKYVFROF-QSXVQVFMSA-L
XLogP31.57
TPSA928.48 Ų
H-Bond Donors8
H-Bond Acceptors64
Rotatable Bonds62
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004404.54
LogP ≤ 531.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1064

Analyze lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide?
The IUPAC name of lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide (CID 163415325) is lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide.
What is the SMILES notation for lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide?
The canonical SMILES for lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide is CC(=O)O.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1ccc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(CC3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.O=CC(F)(F)F.[Li+].[Na+].[OH-].[OH-].
What is the InChIKey of lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide?
The InChIKey is MCMVFJMKYVFROF-QSXVQVFMSA-L. The full InChI is InChI=1S/C33H33F2N5O4.2C31H29F2N5O4.C26H37FN2O6.C25H34FN3O5.C20H26FN3O3.C14H25NO4.C13H8BrFN2O.C13H17FN2O3.C12H21NO4.C2HF3O.C2H4O2.Li.Na.2H2O/c1-2-42-33(41)25-8-9-27-32(31(25)35)40(19-24-12-15-43-24)29(37-27)17-21-10-13-39(14-11-21)28-4-3-5-30(38-28)44-20-23-7-6-22(18-36)16-26(23)34;2*32-24-14-20(16-34)4-5-21(24)18-42-28-3-1-2-26(36-28)37-11-8-19(9-12-37)15-27-35-25-7-6-23(31(39)40)29(33)30(25)38(27)17-22-10-13-41-22;1-5-33-24(31)21-7-6-18(23(22(21)27)28-16-20-10-13-34-20)15-19(30)14-17-8-11-29(12-9-17)25(32)35-26(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;1-2-18-13(17)9-3-4-10(15)12(11(9)14)16-7-8-5-6-19-8;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;3-2(4,5)1-6;1-2(3)4;;;;/h3-9,16,21,24H,2,10-15,17,19-20H2,1H3;2*1-7,14,19,22H,8-13,15,17-18H2,(H,39,40);6-7,17,20,28H,5,8-16H2,1-4H3;6-7,16-17H,5,8-15H2,1-4H3;3-4,13-14,22H,2,5-12H2,1H3;11H,5-10H2,1-4H3;1-6H,8H2;3-4,8,16H,2,5-7,15H2,1H3;9H,4-8H2,1-3H3,(H,14,15);1H;1H3,(H,3,4);;;2*1H2/q;;;;;;;;;;;;2*+1;;/p-2/t24-;2*22-;20-;17-;14-;;;8-;;;;;;;/m000000..0......./s1.
What are the key properties of lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide?
lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide has a molecular weight of 4404.54 g/mol, XLogP of 31.57, 62 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;acetic acid;4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile;tert-butyl 4-[3-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]-2-oxopropyl]piperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;bis(2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);ethyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate;ethyl 2-[[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde;dihydroxide is sourced from PubChem (CID 163415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).