lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride

C156H157BBrCl3F6LiN17O21S6 — CID 157248094

IUPAClithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride
SMILESCCc1cc2cc(-c3ccc(C(=O)OC)cn3)cc(C)c2s1.CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1.COC(=O)c1ccc(-c2cc(C)c3sc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.COC(=O)c1ccc(-c2cc(C)c3sc(CN)cc3c2)nc1.COC(=O)c1ccc(Br)nc1.Cc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OC1(C(F)(F)F)CCNCC1.[Li+].[OH-]
InChIInChI=1S/C31H29F3N4O3S.C26H23N3O3S.C25H21N3O3S.C18H17NO2S.C17H23BO2S.C17H16N2O2S.C8H8N2O2.C7H6BrNO2.C6H10F3NO.CH2Cl2.ClH.Li.H2O/c1-19-14-22(26-8-4-21(18-36-26)29(40)38-12-10-30(41,11-13-38)31(32,33)34)15-23-16-25(42-28(19)23)7-6-24(39)5-2-20-3-9-27(35)37-17-20;1-16-11-19(23-9-5-18(15-28-23)26(31)32-2)12-20-13-22(33-25(16)20)8-7-21(30)6-3-17-4-10-24(27)29-14-17;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;1-4-15-9-14-8-13(7-11(2)17(14)22-15)16-6-5-12(10-19-16)18(20)21-3;1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18;1-10-5-12(6-13-7-14(8-18)22-16(10)13)15-4-3-11(9-19-15)17(20)21-2;9-7-3-1-6(5-10-7)2-4-8(11)12;1-11-7(10)5-2-3-6(8)9-4-5;7-6(8,9)5(11)1-3-10-4-2-5;2-1-3;;;/h2-5,8-9,14-18,41H,6-7,10-13H2,1H3,(H2,35,37);3-6,9-15H,7-8H2,1-2H3,(H2,27,29);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5-10H,4H2,1-3H3;8-10H,7H2,1-6H3;3-7,9H,8,18H2,1-2H3;1-5H,(H2,9,10)(H,11,12);2-4H,1H3;10-11H,1-4H2;1H2;1H;;1H2/q;;;;;;;;;;;+1;/p-1/b5-2+;6-3+;5-2+;;;;4-2+;;;;;;
InChIKeyKLZCDZVJNOZXTI-IGMMHTPXSA-M
MW3116.48 g/mol
LogP30.34
Rot. Bonds32

About lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride

lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride (PubChem CID 157248094) has the molecular formula C156H157BBrCl3F6LiN17O21S6 and a molecular weight of 3116.48 g/mol. Its IUPAC name is lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride
PubChem CID157248094
Molecular FormulaC156H157BBrCl3F6LiN17O21S6
Molecular Weight3116.48 g/mol
Exact Mass3111.85
IUPAC Namelithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride
SMILESCCc1cc2cc(-c3ccc(C(=O)OC)cn3)cc(C)c2s1.CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1.COC(=O)c1ccc(-c2cc(C)c3sc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.COC(=O)c1ccc(-c2cc(C)c3sc(CN)cc3c2)nc1.COC(=O)c1ccc(Br)nc1.Cc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OC1(C(F)(F)F)CCNCC1.[Li+].[OH-]
InChIInChI=1S/C31H29F3N4O3S.C26H23N3O3S.C25H21N3O3S.C18H17NO2S.C17H23BO2S.C17H16N2O2S.C8H8N2O2.C7H6BrNO2.C6H10F3NO.CH2Cl2.ClH.Li.H2O/c1-19-14-22(26-8-4-21(18-36-26)29(40)38-12-10-30(41,11-13-38)31(32,33)34)15-23-16-25(42-28(19)23)7-6-24(39)5-2-20-3-9-27(35)37-17-20;1-16-11-19(23-9-5-18(15-28-23)26(31)32-2)12-20-13-22(33-25(16)20)8-7-21(30)6-3-17-4-10-24(27)29-14-17;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;1-4-15-9-14-8-13(7-11(2)17(14)22-15)16-6-5-12(10-19-16)18(20)21-3;1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18;1-10-5-12(6-13-7-14(8-18)22-16(10)13)15-4-3-11(9-19-15)17(20)21-2;9-7-3-1-6(5-10-7)2-4-8(11)12;1-11-7(10)5-2-3-6(8)9-4-5;7-6(8,9)5(11)1-3-10-4-2-5;2-1-3;;;/h2-5,8-9,14-18,41H,6-7,10-13H2,1H3,(H2,35,37);3-6,9-15H,7-8H2,1-2H3,(H2,27,29);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5-10H,4H2,1-3H3;8-10H,7H2,1-6H3;3-7,9H,8,18H2,1-2H3;1-5H,(H2,9,10)(H,11,12);2-4H,1H3;10-11H,1-4H2;1H2;1H;;1H2/q;;;;;;;;;;;+1;/p-1/b5-2+;6-3+;5-2+;;;;4-2+;;;;;;
InChIKeyKLZCDZVJNOZXTI-IGMMHTPXSA-M
XLogP30.34
TPSA611.27 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003116.48
LogP ≤ 530.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride?
The IUPAC name of lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride (CID 157248094) is lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride.
What is the SMILES notation for lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride?
The canonical SMILES for lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride is CCc1cc2cc(-c3ccc(C(=O)OC)cn3)cc(C)c2s1.CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C)c2s1.COC(=O)c1ccc(-c2cc(C)c3sc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.COC(=O)c1ccc(-c2cc(C)c3sc(CN)cc3c2)nc1.COC(=O)c1ccc(Br)nc1.Cc1cc(-c2ccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cc1cc(-c2ccc(C(=O)O)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.Cl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.OC1(C(F)(F)F)CCNCC1.[Li+].[OH-].
What is the InChIKey of lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride?
The InChIKey is KLZCDZVJNOZXTI-IGMMHTPXSA-M. The full InChI is InChI=1S/C31H29F3N4O3S.C26H23N3O3S.C25H21N3O3S.C18H17NO2S.C17H23BO2S.C17H16N2O2S.C8H8N2O2.C7H6BrNO2.C6H10F3NO.CH2Cl2.ClH.Li.H2O/c1-19-14-22(26-8-4-21(18-36-26)29(40)38-12-10-30(41,11-13-38)31(32,33)34)15-23-16-25(42-28(19)23)7-6-24(39)5-2-20-3-9-27(35)37-17-20;1-16-11-19(23-9-5-18(15-28-23)26(31)32-2)12-20-13-22(33-25(16)20)8-7-21(30)6-3-17-4-10-24(27)29-14-17;1-15-10-18(22-8-4-17(14-27-22)25(30)31)11-19-12-21(32-24(15)19)7-6-20(29)5-2-16-3-9-23(26)28-13-16;1-4-15-9-14-8-13(7-11(2)17(14)22-15)16-6-5-12(10-19-16)18(20)21-3;1-7-14-10-12-9-13(8-11(2)15(12)21-14)18-19-16(3,4)17(5,6)20-18;1-10-5-12(6-13-7-14(8-18)22-16(10)13)15-4-3-11(9-19-15)17(20)21-2;9-7-3-1-6(5-10-7)2-4-8(11)12;1-11-7(10)5-2-3-6(8)9-4-5;7-6(8,9)5(11)1-3-10-4-2-5;2-1-3;;;/h2-5,8-9,14-18,41H,6-7,10-13H2,1H3,(H2,35,37);3-6,9-15H,7-8H2,1-2H3,(H2,27,29);2-5,8-14H,6-7H2,1H3,(H2,26,28)(H,30,31);5-10H,4H2,1-3H3;8-10H,7H2,1-6H3;3-7,9H,8,18H2,1-2H3;1-5H,(H2,9,10)(H,11,12);2-4H,1H3;10-11H,1-4H2;1H2;1H;;1H2/q;;;;;;;;;;;+1;/p-1/b5-2+;6-3+;5-2+;;;;4-2+;;;;;;.
What are the key properties of lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride?
lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride has a molecular weight of 3116.48 g/mol, XLogP of 30.34, 32 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylic acid;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;2-(2-ethyl-7-methyl-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 6-[2-(aminomethyl)-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]pyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate;methyl 6-(2-ethyl-7-methyl-1-benzothiophen-5-yl)pyridine-3-carboxylate;4-(trifluoromethyl)piperidin-4-ol;hydroxide;hydrochloride is sourced from PubChem (CID 157248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).