dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol

C192H241BCl2Cs2F12IN27O34S7Si4 — CID 161075171

IUPACdicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol
SMILESC#CCO.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)NC)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)O)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@@](C)(C(=O)NC)SC(N)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@](C)(C(=O)NC)SC(N)=N3)c2)cn1.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1(C)C[C@@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.Cc1ccc(S(=O)(=O)O)cc1.F/C(=C\I)c1cnc(Cl)cn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C34H45F2N5O5SSi.C33H42F2N4O6SSi.C31H50BFN2O7SSi.C31H41ClF2N4O5SSi.2C23H23F2N5O2S.C7H8O3S.C6H3ClFIN2.C3H4O.CH2O3.2Cs.H/c1-11-14-45-28-20-38-27(19-39-28)26(36)18-23-12-13-25(35)24(17-23)33(5)21-34(6,29(42)37-7)47-30(40-33)41(31(43)46-32(2,3)4)22-44-15-16-48(8,9)10;1-10-13-44-27-19-36-26(18-37-27)25(35)17-22-11-12-24(34)23(16-22)32(5)20-33(6,28(40)41)46-29(38-32)39(30(42)45-31(2,3)4)21-43-14-15-47(7,8)9;1-27(2,3)40-26(37)35(20-39-16-17-44(11,12)13)25-34-30(8,19-31(9,43-25)24(36)38-10)22-18-21(14-15-23(22)33)32-41-28(4,5)29(6,7)42-32;1-29(2,3)43-28(40)38(19-42-12-13-45(7,8)9)27-37-30(4,18-31(5,44-27)26(39)41-6)21-14-20(10-11-22(21)33)15-23(34)24-16-36-25(32)17-35-24;2*1-5-8-32-19-12-28-18(11-29-19)17(25)10-14-6-7-16(24)15(9-14)22(2)13-23(3,20(31)27-4)33-21(26)30-22;1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-10-5(2-11-6)4(8)1-9;1-2-3-4;2-1-4-3;;;/h1,12-13,17-20H,14-16,21-22H2,2-10H3,(H,37,42);1,11-12,16-19H,13-15,20-21H2,2-9H3,(H,40,41);14-15,18H,16-17,19-20H2,1-13H3;10-11,14-17H,12-13,18-19H2,1-9H3;2*1,6-7,9-12H,8,13H2,2-4H3,(H2,26,30)(H,27,31);2-5H,1H3,(H,8,9,10);1-3H;1,4H,3H2;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-18-;25-17-;;23-15-;2*17-10-;;4-1-;;;;;/t33-,34?;32-,33?;2*30-,31?;22-,23+;22-,23-;;;;;;;/m000000......./s1
InChIKeyBWZCYVMARVUBFZ-OFBMARHUSA-M
MW4510.42 g/mol
LogP31.07
Rot. Bonds54

About dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol

dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol (PubChem CID 161075171) has the molecular formula C192H241BCl2Cs2F12IN27O34S7Si4 and a molecular weight of 4510.42 g/mol. Its IUPAC name is dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol.

Molecular Properties

Compound Namedicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol
PubChem CID161075171
Molecular FormulaC192H241BCl2Cs2F12IN27O34S7Si4
Molecular Weight4510.42 g/mol
Exact Mass4506.15
IUPAC Namedicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol
SMILESC#CCO.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)NC)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)O)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@@](C)(C(=O)NC)SC(N)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@](C)(C(=O)NC)SC(N)=N3)c2)cn1.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1(C)C[C@@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.Cc1ccc(S(=O)(=O)O)cc1.F/C(=C\I)c1cnc(Cl)cn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C34H45F2N5O5SSi.C33H42F2N4O6SSi.C31H50BFN2O7SSi.C31H41ClF2N4O5SSi.2C23H23F2N5O2S.C7H8O3S.C6H3ClFIN2.C3H4O.CH2O3.2Cs.H/c1-11-14-45-28-20-38-27(19-39-28)26(36)18-23-12-13-25(35)24(17-23)33(5)21-34(6,29(42)37-7)47-30(40-33)41(31(43)46-32(2,3)4)22-44-15-16-48(8,9)10;1-10-13-44-27-19-36-26(18-37-27)25(35)17-22-11-12-24(34)23(16-22)32(5)20-33(6,28(40)41)46-29(38-32)39(30(42)45-31(2,3)4)21-43-14-15-47(7,8)9;1-27(2,3)40-26(37)35(20-39-16-17-44(11,12)13)25-34-30(8,19-31(9,43-25)24(36)38-10)22-18-21(14-15-23(22)33)32-41-28(4,5)29(6,7)42-32;1-29(2,3)43-28(40)38(19-42-12-13-45(7,8)9)27-37-30(4,18-31(5,44-27)26(39)41-6)21-14-20(10-11-22(21)33)15-23(34)24-16-36-25(32)17-35-24;2*1-5-8-32-19-12-28-18(11-29-19)17(25)10-14-6-7-16(24)15(9-14)22(2)13-23(3,20(31)27-4)33-21(26)30-22;1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-10-5(2-11-6)4(8)1-9;1-2-3-4;2-1-4-3;;;/h1,12-13,17-20H,14-16,21-22H2,2-10H3,(H,37,42);1,11-12,16-19H,13-15,20-21H2,2-9H3,(H,40,41);14-15,18H,16-17,19-20H2,1-13H3;10-11,14-17H,12-13,18-19H2,1-9H3;2*1,6-7,9-12H,8,13H2,2-4H3,(H2,26,30)(H,27,31);2-5H,1H3,(H,8,9,10);1-3H;1,4H,3H2;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-18-;25-17-;;23-15-;2*17-10-;;4-1-;;;;;/t33-,34?;32-,33?;2*30-,31?;22-,23+;22-,23-;;;;;;;/m000000......./s1
InChIKeyBWZCYVMARVUBFZ-OFBMARHUSA-M
XLogP31.07
TPSA792.50 Ų
H-Bond Donors8
H-Bond Acceptors58
Rotatable Bonds54
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004510.42
LogP ≤ 531.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1058

Analyze dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol with MolForge

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What is the IUPAC name of dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol?
The IUPAC name of dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol (CID 161075171) is dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol.
What is the SMILES notation for dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol?
The canonical SMILES for dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol is C#CCO.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)NC)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CC(C)(C(=O)O)SC(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@@](C)(C(=O)NC)SC(N)=N3)c2)cn1.C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)C[C@](C)(C(=O)NC)SC(N)=N3)c2)cn1.COC(=O)C1(C)C[C@@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.COC(=O)C1(C)C[C@@](C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S1.Cc1ccc(S(=O)(=O)O)cc1.F/C(=C\I)c1cnc(Cl)cn1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol?
The InChIKey is BWZCYVMARVUBFZ-OFBMARHUSA-M. The full InChI is InChI=1S/C34H45F2N5O5SSi.C33H42F2N4O6SSi.C31H50BFN2O7SSi.C31H41ClF2N4O5SSi.2C23H23F2N5O2S.C7H8O3S.C6H3ClFIN2.C3H4O.CH2O3.2Cs.H/c1-11-14-45-28-20-38-27(19-39-28)26(36)18-23-12-13-25(35)24(17-23)33(5)21-34(6,29(42)37-7)47-30(40-33)41(31(43)46-32(2,3)4)22-44-15-16-48(8,9)10;1-10-13-44-27-19-36-26(18-37-27)25(35)17-22-11-12-24(34)23(16-22)32(5)20-33(6,28(40)41)46-29(38-32)39(30(42)45-31(2,3)4)21-43-14-15-47(7,8)9;1-27(2,3)40-26(37)35(20-39-16-17-44(11,12)13)25-34-30(8,19-31(9,43-25)24(36)38-10)22-18-21(14-15-23(22)33)32-41-28(4,5)29(6,7)42-32;1-29(2,3)43-28(40)38(19-42-12-13-45(7,8)9)27-37-30(4,18-31(5,44-27)26(39)41-6)21-14-20(10-11-22(21)33)15-23(34)24-16-36-25(32)17-35-24;2*1-5-8-32-19-12-28-18(11-29-19)17(25)10-14-6-7-16(24)15(9-14)22(2)13-23(3,20(31)27-4)33-21(26)30-22;1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-10-5(2-11-6)4(8)1-9;1-2-3-4;2-1-4-3;;;/h1,12-13,17-20H,14-16,21-22H2,2-10H3,(H,37,42);1,11-12,16-19H,13-15,20-21H2,2-9H3,(H,40,41);14-15,18H,16-17,19-20H2,1-13H3;10-11,14-17H,12-13,18-19H2,1-9H3;2*1,6-7,9-12H,8,13H2,2-4H3,(H2,26,30)(H,27,31);2-5H,1H3,(H,8,9,10);1-3H;1,4H,3H2;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/b26-18-;25-17-;;23-15-;2*17-10-;;4-1-;;;;;/t33-,34?;32-,33?;2*30-,31?;22-,23+;22-,23-;;;;;;;/m000000......./s1.
What are the key properties of dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol?
dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol has a molecular weight of 4510.42 g/mol, XLogP of 31.07, 54 rotatable bonds, 8 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;(4S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;(4S,6R)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,4,6-trimethyl-5H-1,3-thiazine-6-carboxamide;tert-butyl N-[(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-6-(methylcarbamoyl)-5H-1,3-thiazin-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-chloro-5-[(Z)-1-fluoro-2-iodoethenyl]pyrazine;(4S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylic acid;hydride;4-methylbenzenesulfonic acid;methyl (4S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;oxido formate;prop-2-yn-1-ol is sourced from PubChem (CID 161075171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).