dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C167H240AlCs2F6LiN20NaO31PS3 — CID 158879438

IUPACdicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC1CC(=O)CCN1C(=O)OCc1ccccc1.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CC1CC(CCOS(C)(=O)=O)CCN1C(=O)OC(C)(C)C.CCOC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)C(C)C1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)C1.CCOP(C)(=O)CC(C)=O.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].[AlH3].[Cs+].[Cs+].[H-].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C37H46F3N7O2S.C24H31N3O3.C18H23NO4.C15H27NO4.C14H27NO5S.C14H17NO3.C13H15F3N4S.C13H25NO3.C12H9NO.C6H13O3P.CH2O3.Al.2Cs.Li.Na.6H/c1-23-16-25(8-14-46(23)35(48)49-36(3,4)5)9-15-47-28(20-41)17-30-24(2)26(6-7-32(30)47)21-45-12-10-27(11-13-45)44-33-31-18-29(19-37(38,39)40)50-34(31)43-22-42-33;1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27;1-3-22-17(20)12-16-9-10-19(14(2)11-16)18(21)23-13-15-7-5-4-6-8-15;1-6-19-13(17)10-12-7-8-16(11(2)9-12)14(18)20-15(3,4)5;1-11-10-12(7-9-19-21(5,17)18)6-8-15(11)13(16)20-14(2,3)4;1-11-9-13(16)7-8-15(11)14(17)18-10-12-5-3-2-4-6-12;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-4-9-10(3,8)5-6(2)7;2-1-4-3;;;;;;;;;;;/h6-7,17-18,22-23,25,27H,8-16,19,21H2,1-5H3,(H,42,43,44);6-7,13,15-16,18H,8-12H2,1-5H3;4-8,12,14H,3,9-11,13H2,1-2H3;11-12H,6-10H2,1-5H3;11-12H,6-10H2,1-5H3;2-6,11H,7-10H2,1H3;5,7-8,17H,1-4,6H2,(H,18,19,20);10-11,15H,5-9H2,1-4H3;2-3,5,7H,4H2,1H3;4-5H2,1-3H3;1,3H;;;;;;;;;;;/q;;;;;;;;;;;;4*+1;;;;3*-1/p-1/b;;16-12-;;;;;;;;;;;;;;;;;;;
InChIKeyVSVRDULGKXDFOJ-WYPWAROUSA-M
MW3587.75 g/mol
LogP19.29
Rot. Bonds36

About dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158879438) has the molecular formula C167H240AlCs2F6LiN20NaO31PS3 and a molecular weight of 3587.75 g/mol. Its IUPAC name is dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Namedicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID158879438
Molecular FormulaC167H240AlCs2F6LiN20NaO31PS3
Molecular Weight3587.75 g/mol
Exact Mass3585.46
IUPAC Namedicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC1CC(=O)CCN1C(=O)OCc1ccccc1.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CC1CC(CCOS(C)(=O)=O)CCN1C(=O)OC(C)(C)C.CCOC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)C(C)C1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)C1.CCOP(C)(=O)CC(C)=O.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].[AlH3].[Cs+].[Cs+].[H-].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C37H46F3N7O2S.C24H31N3O3.C18H23NO4.C15H27NO4.C14H27NO5S.C14H17NO3.C13H15F3N4S.C13H25NO3.C12H9NO.C6H13O3P.CH2O3.Al.2Cs.Li.Na.6H/c1-23-16-25(8-14-46(23)35(48)49-36(3,4)5)9-15-47-28(20-41)17-30-24(2)26(6-7-32(30)47)21-45-12-10-27(11-13-45)44-33-31-18-29(19-37(38,39)40)50-34(31)43-22-42-33;1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27;1-3-22-17(20)12-16-9-10-19(14(2)11-16)18(21)23-13-15-7-5-4-6-8-15;1-6-19-13(17)10-12-7-8-16(11(2)9-12)14(18)20-15(3,4)5;1-11-10-12(7-9-19-21(5,17)18)6-8-15(11)13(16)20-14(2,3)4;1-11-9-13(16)7-8-15(11)14(17)18-10-12-5-3-2-4-6-12;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-4-9-10(3,8)5-6(2)7;2-1-4-3;;;;;;;;;;;/h6-7,17-18,22-23,25,27H,8-16,19,21H2,1-5H3,(H,42,43,44);6-7,13,15-16,18H,8-12H2,1-5H3;4-8,12,14H,3,9-11,13H2,1-2H3;11-12H,6-10H2,1-5H3;11-12H,6-10H2,1-5H3;2-6,11H,7-10H2,1H3;5,7-8,17H,1-4,6H2,(H,18,19,20);10-11,15H,5-9H2,1-4H3;2-3,5,7H,4H2,1H3;4-5H2,1-3H3;1,3H;;;;;;;;;;;/q;;;;;;;;;;;;4*+1;;;;3*-1/p-1/b;;16-12-;;;;;;;;;;;;;;;;;;;
InChIKeyVSVRDULGKXDFOJ-WYPWAROUSA-M
XLogP19.29
TPSA639.04 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003587.75
LogP ≤ 519.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 157411598
dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 160919282

Frequently Asked Questions

What is the IUPAC name of dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158879438) is dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CC1CC(=O)CCN1C(=O)OCc1ccccc1.CC1CC(CCO)CCN1C(=O)OC(C)(C)C.CC1CC(CCOS(C)(=O)=O)CCN1C(=O)OC(C)(C)C.CCOC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)C(C)C1.CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)C1.CCOP(C)(=O)CC(C)=O.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].[AlH3].[Cs+].[Cs+].[H-].[H-].[H-].[Li+].[Na+].
What is the InChIKey of dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VSVRDULGKXDFOJ-WYPWAROUSA-M. The full InChI is InChI=1S/C37H46F3N7O2S.C24H31N3O3.C18H23NO4.C15H27NO4.C14H27NO5S.C14H17NO3.C13H15F3N4S.C13H25NO3.C12H9NO.C6H13O3P.CH2O3.Al.2Cs.Li.Na.6H/c1-23-16-25(8-14-46(23)35(48)49-36(3,4)5)9-15-47-28(20-41)17-30-24(2)26(6-7-32(30)47)21-45-12-10-27(11-13-45)44-33-31-18-29(19-37(38,39)40)50-34(31)43-22-42-33;1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27;1-3-22-17(20)12-16-9-10-19(14(2)11-16)18(21)23-13-15-7-5-4-6-8-15;1-6-19-13(17)10-12-7-8-16(11(2)9-12)14(18)20-15(3,4)5;1-11-10-12(7-9-19-21(5,17)18)6-8-15(11)13(16)20-14(2,3)4;1-11-9-13(16)7-8-15(11)14(17)18-10-12-5-3-2-4-6-12;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10-9-11(6-8-15)5-7-14(10)12(16)17-13(2,3)4;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-4-9-10(3,8)5-6(2)7;2-1-4-3;;;;;;;;;;;/h6-7,17-18,22-23,25,27H,8-16,19,21H2,1-5H3,(H,42,43,44);6-7,13,15-16,18H,8-12H2,1-5H3;4-8,12,14H,3,9-11,13H2,1-2H3;11-12H,6-10H2,1-5H3;11-12H,6-10H2,1-5H3;2-6,11H,7-10H2,1H3;5,7-8,17H,1-4,6H2,(H,18,19,20);10-11,15H,5-9H2,1-4H3;2-3,5,7H,4H2,1H3;4-5H2,1-3H3;1,3H;;;;;;;;;;;/q;;;;;;;;;;;;4*+1;;;;3*-1/p-1/b;;16-12-;;;;;;;;;;;;;;;;;;;.
What are the key properties of dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 3587.75 g/mol, XLogP of 19.29, 36 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;lithium;sodium;alumane;benzyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate;benzyl 2-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;1-[ethoxy(methyl)phosphoryl]propan-2-one;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158879438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).