tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane

C136H159BBr3Cl3F17N13O22S10 — CID 158858955

IUPACtert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane
SMILESC.C#CC(C)(C)S(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)OC1(C)C.S.S.S.S
InChIInChI=1S/C36H38ClF5N4O8S3.C34H34ClF5N4O4S.C25H28BrF2NO4S.C19H19Br2F2NO2.C15H18BClF3N3O2.C6H10O2S.CH4.4H2S/c1-34(2,3)54-29(47)18-22(15-21-16-23(38)19-24(39)17-21)31-26(10-9-25(43-31)13-14-35(4,5)55(6,48)49)27-11-12-28(37)30-32(27)45(20-36(40,41)42)44-33(30)46(56(7,50)51)57(8,52)53;1-32(2,3)48-27(45)16-20(13-19-14-21(36)17-22(37)15-19)29-24(8-7-23(42-29)11-12-33(4,5)49(6,46)47)25-9-10-26(35)28-30(25)44(43-31(28)41)18-34(38,39)40;1-24(2,3)33-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)8-7-20(29-23)9-10-25(4,5)34(6,31)32;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20;1-5-6(2,3)9(4,7)8;;;;;/h9-12,16-17,19,22H,15,18,20H2,1-8H3;7-10,14-15,17,20H,13,16,18H2,1-6H3,(H2,41,43);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;5-6H,7H2,1-4H3,(H2,21,22);1H,2-4H3;1H4;4*1H2/t22-;20-;17-;12-;;;;;;;/m1111......./s1
InChIKeyJAKKSATUAAAOPX-FETPEUFTSA-N
MW3328.36 g/mol
LogP29.92
Rot. Bonds33

About tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane

tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane (PubChem CID 158858955) has the molecular formula C136H159BBr3Cl3F17N13O22S10 and a molecular weight of 3328.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane
PubChem CID158858955
Molecular FormulaC136H159BBr3Cl3F17N13O22S10
Molecular Weight3328.36 g/mol
Exact Mass3321.54
IUPAC Nametert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane
SMILESC.C#CC(C)(C)S(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)OC1(C)C.S.S.S.S
InChIInChI=1S/C36H38ClF5N4O8S3.C34H34ClF5N4O4S.C25H28BrF2NO4S.C19H19Br2F2NO2.C15H18BClF3N3O2.C6H10O2S.CH4.4H2S/c1-34(2,3)54-29(47)18-22(15-21-16-23(38)19-24(39)17-21)31-26(10-9-25(43-31)13-14-35(4,5)55(6,48)49)27-11-12-28(37)30-32(27)45(20-36(40,41)42)44-33(30)46(56(7,50)51)57(8,52)53;1-32(2,3)48-27(45)16-20(13-19-14-21(36)17-22(37)15-19)29-24(8-7-23(42-29)11-12-33(4,5)49(6,46)47)25-9-10-26(35)28-30(25)44(43-31(28)41)18-34(38,39)40;1-24(2,3)33-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)8-7-20(29-23)9-10-25(4,5)34(6,31)32;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20;1-5-6(2,3)9(4,7)8;;;;;/h9-12,16-17,19,22H,15,18,20H2,1-8H3;7-10,14-15,17,20H,13,16,18H2,1-6H3,(H2,41,43);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;5-6H,7H2,1-4H3,(H2,21,22);1H,2-4H3;1H4;4*1H2/t22-;20-;17-;12-;;;;;;;/m1111......./s1
InChIKeyJAKKSATUAAAOPX-FETPEUFTSA-N
XLogP29.92
TPSA488.80 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms205
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003328.36
LogP ≤ 529.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane?
The IUPAC name of tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane (CID 158858955) is tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane.
What is the SMILES notation for tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane?
The canonical SMILES for tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane is C.C#CC(C)(C)S(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N)nn(CC(F)(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)OC1(C)C.S.S.S.S.
What is the InChIKey of tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane?
The InChIKey is JAKKSATUAAAOPX-FETPEUFTSA-N. The full InChI is InChI=1S/C36H38ClF5N4O8S3.C34H34ClF5N4O4S.C25H28BrF2NO4S.C19H19Br2F2NO2.C15H18BClF3N3O2.C6H10O2S.CH4.4H2S/c1-34(2,3)54-29(47)18-22(15-21-16-23(38)19-24(39)17-21)31-26(10-9-25(43-31)13-14-35(4,5)55(6,48)49)27-11-12-28(37)30-32(27)45(20-36(40,41)42)44-33(30)46(56(7,50)51)57(8,52)53;1-32(2,3)48-27(45)16-20(13-19-14-21(36)17-22(37)15-19)29-24(8-7-23(42-29)11-12-33(4,5)49(6,46)47)25-9-10-26(35)28-30(25)44(43-31(28)41)18-34(38,39)40;1-24(2,3)33-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)8-7-20(29-23)9-10-25(4,5)34(6,31)32;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20;1-5-6(2,3)9(4,7)8;;;;;/h9-12,16-17,19,22H,15,18,20H2,1-8H3;7-10,14-15,17,20H,13,16,18H2,1-6H3,(H2,41,43);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;5-6H,7H2,1-4H3,(H2,21,22);1H,2-4H3;1H4;4*1H2/t22-;20-;17-;12-;;;;;;;/m1111......./s1.
What are the key properties of tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane?
tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane has a molecular weight of 3328.36 g/mol, XLogP of 29.92, 33 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine;methane;3-methyl-3-methylsulfonylbut-1-yne;sulfane is sourced from PubChem (CID 158858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).