lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate

C196H250BBr3F27LiN20O38 — CID 158209096

IUPAClithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
SMILESBrB(Br)Br.C.CCc1cc(-c2cc(N)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C)c3)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CN1CCC(Oc2ccc(CC(=O)O)cc2C(F)(F)F)CC1.COC(=O)Cc1ccc(C)c(C(F)(F)F)c1.COC(=O)Cc1ccc(O)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCCCC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(C(=O)C=[N+]=[N-])cc1C(F)(F)F.Cc1ccc(C(=O)O)cc1C(F)(F)F.O.O=CC(F)(F)F.OC1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C50H70N8O8.C35H51N7O6.C16H20F3NO3.C16H19F3O3.2C15H18F3NO3.C11H11F3O2.C10H7F3N2O.C10H9F3O3.C9H7F3O2.C6H12O.C2HF3O.CH4.BBr3.Li.2H2O/c1-14-33-27-34(39-29-41(54-56(39)13)52-42(59)26-32-15-20-40(31(2)25-32)63-38-21-23-55(12)24-22-38)28-35-30-51-44(53-43(33)35)57(45(60)64-48(3,4)5)36-16-18-37(19-17-36)58(46(61)65-49(6,7)8)47(62)66-50(9,10)11;1-12-21-17-22(26-19-27(36)39-40(26)11)18-23-20-37-29(38-28(21)23)41(30(43)46-33(2,3)4)24-13-15-25(16-14-24)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-20-7-5-12(6-8-20)23-14-4-3-11(10-15(21)22-2)9-13(14)16(17,18)19;1-21-15(20)10-11-7-8-14(13(9-11)16(17,18)19)22-12-5-3-2-4-6-12;1-21-14(20)9-10-2-3-13(12(8-10)15(16,17)18)22-11-4-6-19-7-5-11;1-19-6-4-11(5-7-19)22-13-3-2-10(9-14(20)21)8-12(13)15(16,17)18;1-7-3-4-8(6-10(15)16-2)5-9(7)11(12,13)14;1-6-2-3-7(9(16)5-15-14)4-8(6)10(11,12)13;1-16-9(15)5-6-2-3-8(14)7(4-6)10(11,12)13;1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;7-6-4-2-1-3-5-6;3-2(4,5)1-6;;2-1(3)4;;;/h15,20,25,27-30,36-38H,14,16-19,21-24,26H2,1-13H3,(H,52,54,59);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);3-4,9,12H,5-8,10H2,1-2H3;7-9,12H,2-6,10H2,1H3;2-3,8,11,19H,4-7,9H2,1H3;2-3,8,11H,4-7,9H2,1H3,(H,20,21);3-5H,6H2,1-2H3;2-5H,1H3;2-4,14H,5H2,1H3;2-4H,1H3,(H,13,14);6-7H,1-5H2;1H;1H4;;;2*1H2/q;;;;;;;;;;;;;;+1;;/p-1
InChIKeyJKKIUYIGCKPPCU-UHFFFAOYSA-M
MW4264.67 g/mol
LogP40.48
Rot. Bonds38

About lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate

lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (PubChem CID 158209096) has the molecular formula C196H250BBr3F27LiN20O38 and a molecular weight of 4264.67 g/mol. Its IUPAC name is lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
PubChem CID158209096
Molecular FormulaC196H250BBr3F27LiN20O38
Molecular Weight4264.67 g/mol
Exact Mass4259.56
IUPAC Namelithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
SMILESBrB(Br)Br.C.CCc1cc(-c2cc(N)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C)c3)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CN1CCC(Oc2ccc(CC(=O)O)cc2C(F)(F)F)CC1.COC(=O)Cc1ccc(C)c(C(F)(F)F)c1.COC(=O)Cc1ccc(O)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCCCC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(C(=O)C=[N+]=[N-])cc1C(F)(F)F.Cc1ccc(C(=O)O)cc1C(F)(F)F.O.O=CC(F)(F)F.OC1CCCCC1.[Li+].[OH-]
InChIInChI=1S/C50H70N8O8.C35H51N7O6.C16H20F3NO3.C16H19F3O3.2C15H18F3NO3.C11H11F3O2.C10H7F3N2O.C10H9F3O3.C9H7F3O2.C6H12O.C2HF3O.CH4.BBr3.Li.2H2O/c1-14-33-27-34(39-29-41(54-56(39)13)52-42(59)26-32-15-20-40(31(2)25-32)63-38-21-23-55(12)24-22-38)28-35-30-51-44(53-43(33)35)57(45(60)64-48(3,4)5)36-16-18-37(19-17-36)58(46(61)65-49(6,7)8)47(62)66-50(9,10)11;1-12-21-17-22(26-19-27(36)39-40(26)11)18-23-20-37-29(38-28(21)23)41(30(43)46-33(2,3)4)24-13-15-25(16-14-24)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-20-7-5-12(6-8-20)23-14-4-3-11(10-15(21)22-2)9-13(14)16(17,18)19;1-21-15(20)10-11-7-8-14(13(9-11)16(17,18)19)22-12-5-3-2-4-6-12;1-21-14(20)9-10-2-3-13(12(8-10)15(16,17)18)22-11-4-6-19-7-5-11;1-19-6-4-11(5-7-19)22-13-3-2-10(9-14(20)21)8-12(13)15(16,17)18;1-7-3-4-8(6-10(15)16-2)5-9(7)11(12,13)14;1-6-2-3-7(9(16)5-15-14)4-8(6)10(11,12)13;1-16-9(15)5-6-2-3-8(14)7(4-6)10(11,12)13;1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;7-6-4-2-1-3-5-6;3-2(4,5)1-6;;2-1(3)4;;;/h15,20,25,27-30,36-38H,14,16-19,21-24,26H2,1-13H3,(H,52,54,59);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);3-4,9,12H,5-8,10H2,1-2H3;7-9,12H,2-6,10H2,1H3;2-3,8,11,19H,4-7,9H2,1H3;2-3,8,11H,4-7,9H2,1H3,(H,20,21);3-5H,6H2,1-2H3;2-5H,1H3;2-4,14H,5H2,1H3;2-4H,1H3,(H,13,14);6-7H,1-5H2;1H;1H4;;;2*1H2/q;;;;;;;;;;;;;;+1;;/p-1
InChIKeyJKKIUYIGCKPPCU-UHFFFAOYSA-M
XLogP40.48
TPSA759.58 Ų
H-Bond Donors7
H-Bond Acceptors48
Rotatable Bonds38
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004264.67
LogP ≤ 540.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1048

Analyze lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?
The IUPAC name of lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (CID 158209096) is lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.
What is the SMILES notation for lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?
The canonical SMILES for lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is BrB(Br)Br.C.CCc1cc(-c2cc(N)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C)c3)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CN1CCC(Oc2ccc(CC(=O)O)cc2C(F)(F)F)CC1.COC(=O)Cc1ccc(C)c(C(F)(F)F)c1.COC(=O)Cc1ccc(O)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCCCC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCN(C)CC2)c(C(F)(F)F)c1.COC(=O)Cc1ccc(OC2CCNCC2)c(C(F)(F)F)c1.Cc1ccc(C(=O)C=[N+]=[N-])cc1C(F)(F)F.Cc1ccc(C(=O)O)cc1C(F)(F)F.O.O=CC(F)(F)F.OC1CCCCC1.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?
The InChIKey is JKKIUYIGCKPPCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H70N8O8.C35H51N7O6.C16H20F3NO3.C16H19F3O3.2C15H18F3NO3.C11H11F3O2.C10H7F3N2O.C10H9F3O3.C9H7F3O2.C6H12O.C2HF3O.CH4.BBr3.Li.2H2O/c1-14-33-27-34(39-29-41(54-56(39)13)52-42(59)26-32-15-20-40(31(2)25-32)63-38-21-23-55(12)24-22-38)28-35-30-51-44(53-43(33)35)57(45(60)64-48(3,4)5)36-16-18-37(19-17-36)58(46(61)65-49(6,7)8)47(62)66-50(9,10)11;1-12-21-17-22(26-19-27(36)39-40(26)11)18-23-20-37-29(38-28(21)23)41(30(43)46-33(2,3)4)24-13-15-25(16-14-24)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-20-7-5-12(6-8-20)23-14-4-3-11(10-15(21)22-2)9-13(14)16(17,18)19;1-21-15(20)10-11-7-8-14(13(9-11)16(17,18)19)22-12-5-3-2-4-6-12;1-21-14(20)9-10-2-3-13(12(8-10)15(16,17)18)22-11-4-6-19-7-5-11;1-19-6-4-11(5-7-19)22-13-3-2-10(9-14(20)21)8-12(13)15(16,17)18;1-7-3-4-8(6-10(15)16-2)5-9(7)11(12,13)14;1-6-2-3-7(9(16)5-15-14)4-8(6)10(11,12)13;1-16-9(15)5-6-2-3-8(14)7(4-6)10(11,12)13;1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;7-6-4-2-1-3-5-6;3-2(4,5)1-6;;2-1(3)4;;;/h15,20,25,27-30,36-38H,14,16-19,21-24,26H2,1-13H3,(H,52,54,59);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);3-4,9,12H,5-8,10H2,1-2H3;7-9,12H,2-6,10H2,1H3;2-3,8,11,19H,4-7,9H2,1H3;2-3,8,11H,4-7,9H2,1H3,(H,20,21);3-5H,6H2,1-2H3;2-5H,1H3;2-4,14H,5H2,1H3;2-4H,1H3,(H,13,14);6-7H,1-5H2;1H;1H4;;;2*1H2/q;;;;;;;;;;;;;;+1;;/p-1.
What are the key properties of lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?
lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate has a molecular weight of 4264.67 g/mol, XLogP of 40.48, 38 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;cyclohexanol;2-diazo-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-methyl-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]acetate;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetic acid;4-methyl-3-(trifluoromethyl)benzoic acid;tribromoborane;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is sourced from PubChem (CID 158209096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).