lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate

C172H218F18LiN7O32S2 — CID 165062598

IUPAClithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate
SMILESC.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(C(=O)O)c1)C1CC1.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.COc1cc(-c2ccc(O)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)OC(C)(C)C)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.O.O=CC(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C37H46F2N2O5.C33H38F2N2O5.C19H25FN2O2.C19H25FO4.C18H23FO4.C18H25FO2.C17H23FO3.C8H5F6NO4S2.C2HF3O.CH4.Li.2H2O/c1-22(2)41(23(3)4)21-27-18-28(15-16-29(27)30-19-32(44-9)40-20-31(30)38)45-34(42)26-12-10-11-25(17-26)33(24-13-14-24)37(8,39)35(43)46-36(5,6)7;1-19(2)37(20(3)4)18-24-15-25(12-13-26(24)27-16-29(41-6)36-17-28(27)34)42-31(38)23-9-7-8-22(14-23)30(21-10-11-21)33(5,35)32(39)40;1-12(2)22(13(3)4)11-14-8-15(23)6-7-16(14)17-9-19(24-5)21-10-18(17)20;1-18(2,3)24-17(22)19(4,20)15(12-9-10-12)13-7-6-8-14(11-13)16(21)23-5;1-17(2,3)23-16(22)18(4,19)14(11-8-9-11)12-6-5-7-13(10-12)15(20)21;1-12-7-6-8-14(11-12)15(13-9-10-13)18(5,19)16(20)21-17(2,3)4;1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;3-2(4,5)1-6;;;;/h10-12,15-20,22-24,33H,13-14,21H2,1-9H3;7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40);6-10,12-13,23H,11H2,1-5H3;6-8,11-12,15H,9-10H2,1-5H3;5-7,10-11,14H,8-9H2,1-4H3,(H,20,21);6-8,11,13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;1-5H;1H;1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1/t33-,37+;30-,33+;;15-,19+;14-,18+;15-,18+;14-,17+;;;;;;/m00.0000....../s1
InChIKeyMMVPDCGHXOUXPY-DNKOOXNNSA-M
MW3308.69 g/mol
LogP35.64
Rot. Bonds51

About lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate

lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate (PubChem CID 165062598) has the molecular formula C172H218F18LiN7O32S2 and a molecular weight of 3308.69 g/mol. Its IUPAC name is lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate
PubChem CID165062598
Molecular FormulaC172H218F18LiN7O32S2
Molecular Weight3308.69 g/mol
Exact Mass3306.50
IUPAC Namelithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate
SMILESC.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(C(=O)O)c1)C1CC1.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.COc1cc(-c2ccc(O)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)OC(C)(C)C)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.O.O=CC(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C37H46F2N2O5.C33H38F2N2O5.C19H25FN2O2.C19H25FO4.C18H23FO4.C18H25FO2.C17H23FO3.C8H5F6NO4S2.C2HF3O.CH4.Li.2H2O/c1-22(2)41(23(3)4)21-27-18-28(15-16-29(27)30-19-32(44-9)40-20-31(30)38)45-34(42)26-12-10-11-25(17-26)33(24-13-14-24)37(8,39)35(43)46-36(5,6)7;1-19(2)37(20(3)4)18-24-15-25(12-13-26(24)27-16-29(41-6)36-17-28(27)34)42-31(38)23-9-7-8-22(14-23)30(21-10-11-21)33(5,35)32(39)40;1-12(2)22(13(3)4)11-14-8-15(23)6-7-16(14)17-9-19(24-5)21-10-18(17)20;1-18(2,3)24-17(22)19(4,20)15(12-9-10-12)13-7-6-8-14(11-13)16(21)23-5;1-17(2,3)23-16(22)18(4,19)14(11-8-9-11)12-6-5-7-13(10-12)15(20)21;1-12-7-6-8-14(11-12)15(13-9-10-13)18(5,19)16(20)21-17(2,3)4;1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;3-2(4,5)1-6;;;;/h10-12,15-20,22-24,33H,13-14,21H2,1-9H3;7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40);6-10,12-13,23H,11H2,1-5H3;6-8,11-12,15H,9-10H2,1-5H3;5-7,10-11,14H,8-9H2,1-4H3,(H,20,21);6-8,11,13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;1-5H;1H;1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1/t33-,37+;30-,33+;;15-,19+;14-,18+;15-,18+;14-,17+;;;;;;/m00.0000....../s1
InChIKeyMMVPDCGHXOUXPY-DNKOOXNNSA-M
XLogP35.64
TPSA551.63 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds51
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003308.69
LogP ≤ 535.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate with MolForge

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Related Compounds

(3S)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-3-hydroxy-2-methylpropanoic acid
CID 155348016
[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822894
[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid
CID 155342098
(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid
CID 164822915
[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 165067670
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822912
tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 155342401
2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
CID 172678228
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate
CID 164822872
[3-[(1R)-1-cyclopropyl-2-[ethoxy(methyl)phosphoryl]ethyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155731032
[3-(1-cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155341965
methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate?
The IUPAC name of lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate (CID 165062598) is lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate.
What is the SMILES notation for lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate?
The canonical SMILES for lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate is C.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(C(=O)O)c1)C1CC1.CC(C)(C)OC(=O)[C@](C)(F)[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.COc1cc(-c2ccc(O)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(OC(=O)c3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)OC(C)(C)C)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.Cc1cccc([C@H](C2CC2)[C@@](C)(F)C(=O)OC(C)(C)C)c1.O.O=CC(F)(F)F.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate?
The InChIKey is MMVPDCGHXOUXPY-DNKOOXNNSA-M. The full InChI is InChI=1S/C37H46F2N2O5.C33H38F2N2O5.C19H25FN2O2.C19H25FO4.C18H23FO4.C18H25FO2.C17H23FO3.C8H5F6NO4S2.C2HF3O.CH4.Li.2H2O/c1-22(2)41(23(3)4)21-27-18-28(15-16-29(27)30-19-32(44-9)40-20-31(30)38)45-34(42)26-12-10-11-25(17-26)33(24-13-14-24)37(8,39)35(43)46-36(5,6)7;1-19(2)37(20(3)4)18-24-15-25(12-13-26(24)27-16-29(41-6)36-17-28(27)34)42-31(38)23-9-7-8-22(14-23)30(21-10-11-21)33(5,35)32(39)40;1-12(2)22(13(3)4)11-14-8-15(23)6-7-16(14)17-9-19(24-5)21-10-18(17)20;1-18(2,3)24-17(22)19(4,20)15(12-9-10-12)13-7-6-8-14(11-13)16(21)23-5;1-17(2,3)23-16(22)18(4,19)14(11-8-9-11)12-6-5-7-13(10-12)15(20)21;1-12-7-6-8-14(11-12)15(13-9-10-13)18(5,19)16(20)21-17(2,3)4;1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;3-2(4,5)1-6;;;;/h10-12,15-20,22-24,33H,13-14,21H2,1-9H3;7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40);6-10,12-13,23H,11H2,1-5H3;6-8,11-12,15H,9-10H2,1-5H3;5-7,10-11,14H,8-9H2,1-4H3,(H,20,21);6-8,11,13,15H,9-10H2,1-5H3;5-7,10-11,14,19H,8-9H2,1-4H3;1-5H;1H;1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1/t33-,37+;30-,33+;;15-,19+;14-,18+;15-,18+;14-,17+;;;;;;/m00.0000....../s1.
What are the key properties of lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate?
lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate has a molecular weight of 3308.69 g/mol, XLogP of 35.64, 51 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate;tert-butyl (2R,3S)-3-cyclopropyl-2-fluoro-2-methyl-3-(3-methylphenyl)propanoate;(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-fluoro-2-methylpropanoic acid;3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenol;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methane;methyl 3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;2,2,2-trifluoroacetaldehyde;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate is sourced from PubChem (CID 165062598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).