lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride

C154H193BClF11LiN9O37S2 — CID 165029138

IUPAClithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride
SMILESC.CCCC(C)C.CCN(Cc1cc(C(=O)O)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)OC)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cc(OC)c(-c2cc(OC)ncc2F)cc1C.COC(=O)c1cc(OC)c(C)cc1C.COC(=O)c1cc(OC)c(O)cc1C.COC(=O)c1ccc(O)cc1C.COc1cc(B(O)O)c(F)cn1.Cl.O.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C16H16FNO4.C13H16O3.C11H14O3.C10H12O4.C9H10O3.C8H5F6NO4S2.C6H7BFNO3.C6H14.CH4.ClH.Li.2H2O/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6;1-7-24(13(2)3)12-15-9-16(21(25)27-6)14(4)8-17(15)18-10-20(26-5)23-11-19(18)22;1-6-23(12(2)3)11-14-8-15(20(24)25)13(4)7-16(14)17-9-19(26-5)22-10-18(17)21;1-9-5-12(11-7-15(21-3)18-8-13(11)17)14(20-2)6-10(9)16(19)22-4;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-7-5-8(2)10(13-3)6-9(7)11(12)14-4;1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-6-5-7(10)3-4-8(6)9(11)12-2;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-12-6-2-4(7(10)11)5(8)3-9-6;1-4-5-6(2)3;;;;;/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3;8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);5-8H,1-4H3;2-4,7,9,12,14H,5-6,8H2,1H3;5-6H,1-4H3;4-5,11H,1-3H3;3-5,10H,1-2H3;1-5H;2-3,10-11H,1H3;6H,4-5H2,1-3H3;1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/t27-;;;;12-;;;;;;;;;;;/m0...0.........../s1
InChIKeySYAAQQWVWZGCMF-BTCHDLJVSA-M
MW3088.58 g/mol
LogP26.20
Rot. Bonds46

About lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride

lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride (PubChem CID 165029138) has the molecular formula C154H193BClF11LiN9O37S2 and a molecular weight of 3088.58 g/mol. Its IUPAC name is lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Namelithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride
PubChem CID165029138
Molecular FormulaC154H193BClF11LiN9O37S2
Molecular Weight3088.58 g/mol
Exact Mass3086.27
IUPAC Namelithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride
SMILESC.CCCC(C)C.CCN(Cc1cc(C(=O)O)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)OC)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cc(OC)c(-c2cc(OC)ncc2F)cc1C.COC(=O)c1cc(OC)c(C)cc1C.COC(=O)c1cc(OC)c(O)cc1C.COC(=O)c1ccc(O)cc1C.COc1cc(B(O)O)c(F)cn1.Cl.O.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C16H16FNO4.C13H16O3.C11H14O3.C10H12O4.C9H10O3.C8H5F6NO4S2.C6H7BFNO3.C6H14.CH4.ClH.Li.2H2O/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6;1-7-24(13(2)3)12-15-9-16(21(25)27-6)14(4)8-17(15)18-10-20(26-5)23-11-19(18)22;1-6-23(12(2)3)11-14-8-15(20(24)25)13(4)7-16(14)17-9-19(26-5)22-10-18(17)21;1-9-5-12(11-7-15(21-3)18-8-13(11)17)14(20-2)6-10(9)16(19)22-4;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-7-5-8(2)10(13-3)6-9(7)11(12)14-4;1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-6-5-7(10)3-4-8(6)9(11)12-2;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-12-6-2-4(7(10)11)5(8)3-9-6;1-4-5-6(2)3;;;;;/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3;8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);5-8H,1-4H3;2-4,7,9,12,14H,5-6,8H2,1H3;5-6H,1-4H3;4-5,11H,1-3H3;3-5,10H,1-2H3;1-5H;2-3,10-11H,1H3;6H,4-5H2,1-3H3;1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/t27-;;;;12-;;;;;;;;;;;/m0...0.........../s1
InChIKeySYAAQQWVWZGCMF-BTCHDLJVSA-M
XLogP26.20
TPSA629.88 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds46
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003088.58
LogP ≤ 526.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

lithium;[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;2,4-dimethylpentane;5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (2S,3R)-3-cyclopropyl-3-(3-hydroxyphenyl)-2-methylpropanoate;methyl 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-formyl-2-methylbenzoate;methyl 5-formyl-2,4-dimethylbenzoate;methyl 5-formyl-4-hydroxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate
CID 164968990
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
4-[4-[[4-[1-[2-[4-[1-[[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]-2,6-dipyridin-2-ylpyridine;ethyl 4-[[15,30,31-tris[(4-ethoxycarbonylphenoxy)methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]benzoate;tetrakis(trifluoromethanesulfonate)
CID 60171633
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate;[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylphenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate
CID 165021518

Frequently Asked Questions

What is the IUPAC name of lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride?
The IUPAC name of lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride (CID 165029138) is lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride.
What is the SMILES notation for lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride?
The canonical SMILES for lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride is C.CCCC(C)C.CCN(Cc1cc(C(=O)O)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)OC)c(C)cc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.COC(=O)C[C@H](c1cccc(O)c1)C1CC1.COC(=O)c1cc(OC)c(-c2cc(OC)ncc2F)cc1C.COC(=O)c1cc(OC)c(C)cc1C.COC(=O)c1cc(OC)c(O)cc1C.COC(=O)c1ccc(O)cc1C.COc1cc(B(O)O)c(F)cn1.Cl.O.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+].[OH-].
What is the InChIKey of lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride?
The InChIKey is SYAAQQWVWZGCMF-BTCHDLJVSA-M. The full InChI is InChI=1S/C33H39FN2O5.C21H27FN2O3.C20H25FN2O3.C16H16FNO4.C13H16O3.C11H14O3.C10H12O4.C9H10O3.C8H5F6NO4S2.C6H7BFNO3.C6H14.CH4.ClH.Li.2H2O/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6;1-7-24(13(2)3)12-15-9-16(21(25)27-6)14(4)8-17(15)18-10-20(26-5)23-11-19(18)22;1-6-23(12(2)3)11-14-8-15(20(24)25)13(4)7-16(14)17-9-19(26-5)22-10-18(17)21;1-9-5-12(11-7-15(21-3)18-8-13(11)17)14(20-2)6-10(9)16(19)22-4;1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10;1-7-5-8(2)10(13-3)6-9(7)11(12)14-4;1-6-4-8(11)9(13-2)5-7(6)10(12)14-3;1-6-5-7(10)3-4-8(6)9(11)12-2;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-12-6-2-4(7(10)11)5(8)3-9-6;1-4-5-6(2)3;;;;;/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3;8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);5-8H,1-4H3;2-4,7,9,12,14H,5-6,8H2,1H3;5-6H,1-4H3;4-5,11H,1-3H3;3-5,10H,1-2H3;1-5H;2-3,10-11H,1H3;6H,4-5H2,1-3H3;1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/t27-;;;;12-;;;;;;;;;;;/m0...0.........../s1.
What are the key properties of lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride?
lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride has a molecular weight of 3088.58 g/mol, XLogP of 26.20, 46 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoic acid;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methane;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-5-methoxy-2-methylbenzoate;methyl 4-hydroxy-2-methylbenzoate;methyl 5-methoxy-2,4-dimethylbenzoate;2-methylpentane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 165029138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).