tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride

C202H214B2BrCl6F26N21O31S9 — CID 158786603

IUPACtert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1-c1ccc(Cl)c2c(CS(=O)(=O)C3(C)CC3)nn(CC(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(CS(=O)(=O)C4(C)CC4)nn(CC(F)F)c23)OC1(C)C.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)F)c23)OC1(C)C.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](CC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](N)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cl)CC1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C46H42ClF8N5O5S2.C41H44ClF4N3O6S2.C35H35ClF4N4O4S2.C27H30BrF2NO4S.C20H26BClF2N2O4S.C15H19BClF2N3O2.C14H11F4N3O4.C4H7ClO2S/c1-44(2,67(64,65)29-5-6-29)11-10-27-4-7-30(31-8-9-34(47)38-35(22-66(62,63)45(3)12-13-45)57-59(41(31)38)21-36(50)51)39(56-27)24(14-23-15-25(48)18-26(49)16-23)17-28(61)20-60-42-37(40(58-60)43(52)53)32-19-33(32)46(42,54)55;1-39(2,3)55-35(50)20-25(17-24-18-26(43)21-27(44)19-24)37-30(10-7-28(47-37)13-14-40(4,5)57(53,54)29-8-9-29)31-11-12-32(42)36-33(23-56(51,52)41(6)15-16-41)48-49(38(31)36)22-34(45)46;1-34(2,50(47,48)24-5-6-24)11-10-23-4-7-25(32(42-23)28(41)16-20-14-21(37)17-22(38)15-20)26-8-9-27(36)31-29(19-49(45,46)35(3)12-13-35)43-44(33(26)31)18-30(39)40;1-26(2,3)35-24(32)15-18(12-17-13-19(29)16-20(30)14-17)25-23(28)9-6-21(31-25)10-11-27(4,5)36(33,34)22-7-8-22;1-18(2)19(3,4)30-21(29-18)12-6-7-13(22)16-14(11-31(27,28)20(5)8-9-20)25-26(17(12)16)10-15(23)24;1-14(2)15(3,4)24-16(23-14)8-5-6-9(17)11-12(8)22(7-10(18)19)21-13(11)20;15-13(16)11-10-5-3-6(5)14(17,18)12(10)20(19-11)4-9(24)25-21-7(22)1-2-8(21)23;1-4(2-3-4)8(5,6)7/h4,7-9,15-16,18,24,29,32-33,36,43H,5-6,12-14,17,19-22H2,1-3H3;7,10-12,18-19,21,25,29,34H,8-9,15-17,20,22-23H2,1-6H3;4,7-9,14-15,17,24,28,30H,5-6,12-13,16,18-19,41H2,1-3H3;6,9,13-14,16,18,22H,7-8,12,15H2,1-5H3;6-7,15H,8-11H2,1-5H3;5-6,10H,7H2,1-4H3,(H2,20,21);5-6,13H,1-4H2;2-3H2,1H3/t24-,32+,33-;25-;28-;18-;;;5-,6+;/m1101..0./s1
InChIKeyIRTMIWAOQSNOCA-DDKHQCEYSA-N
MW4528.85 g/mol
LogP40.23
Rot. Bonds61

About tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride

tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride (PubChem CID 158786603) has the molecular formula C202H214B2BrCl6F26N21O31S9 and a molecular weight of 4528.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride
PubChem CID158786603
Molecular FormulaC202H214B2BrCl6F26N21O31S9
Molecular Weight4528.85 g/mol
Exact Mass4522.04
IUPAC Nametert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1-c1ccc(Cl)c2c(CS(=O)(=O)C3(C)CC3)nn(CC(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(CS(=O)(=O)C4(C)CC4)nn(CC(F)F)c23)OC1(C)C.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)F)c23)OC1(C)C.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](CC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](N)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cl)CC1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C46H42ClF8N5O5S2.C41H44ClF4N3O6S2.C35H35ClF4N4O4S2.C27H30BrF2NO4S.C20H26BClF2N2O4S.C15H19BClF2N3O2.C14H11F4N3O4.C4H7ClO2S/c1-44(2,67(64,65)29-5-6-29)11-10-27-4-7-30(31-8-9-34(47)38-35(22-66(62,63)45(3)12-13-45)57-59(41(31)38)21-36(50)51)39(56-27)24(14-23-15-25(48)18-26(49)16-23)17-28(61)20-60-42-37(40(58-60)43(52)53)32-19-33(32)46(42,54)55;1-39(2,3)55-35(50)20-25(17-24-18-26(43)21-27(44)19-24)37-30(10-7-28(47-37)13-14-40(4,5)57(53,54)29-8-9-29)31-11-12-32(42)36-33(23-56(51,52)41(6)15-16-41)48-49(38(31)36)22-34(45)46;1-34(2,50(47,48)24-5-6-24)11-10-23-4-7-25(32(42-23)28(41)16-20-14-21(37)17-22(38)15-20)26-8-9-27(36)31-29(19-49(45,46)35(3)12-13-35)43-44(33(26)31)18-30(39)40;1-26(2,3)35-24(32)15-18(12-17-13-19(29)16-20(30)14-17)25-23(28)9-6-21(31-25)10-11-27(4,5)36(33,34)22-7-8-22;1-18(2)19(3,4)30-21(29-18)12-6-7-13(22)16-14(11-31(27,28)20(5)8-9-20)25-26(17(12)16)10-15(23)24;1-14(2)15(3,4)24-16(23-14)8-5-6-9(17)11-12(8)22(7-10(18)19)21-13(11)20;15-13(16)11-10-5-3-6(5)14(17,18)12(10)20(19-11)4-9(24)25-21-7(22)1-2-8(21)23;1-4(2-3-4)8(5,6)7/h4,7-9,15-16,18,24,29,32-33,36,43H,5-6,12-14,17,19-22H2,1-3H3;7,10-12,18-19,21,25,29,34H,8-9,15-17,20,22-23H2,1-6H3;4,7-9,14-15,17,24,28,30H,5-6,12-13,16,18-19,41H2,1-3H3;6,9,13-14,16,18,22H,7-8,12,15H2,1-5H3;6-7,15H,8-11H2,1-5H3;5-6,10H,7H2,1-4H3,(H2,20,21);5-6,13H,1-4H2;2-3H2,1H3/t24-,32+,33-;25-;28-;18-;;;5-,6+;/m1101..0./s1
InChIKeyIRTMIWAOQSNOCA-DDKHQCEYSA-N
XLogP40.23
TPSA705.87 Ų
H-Bond Donors2
H-Bond Acceptors51
Rotatable Bonds61
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004528.85
LogP ≤ 540.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1051

Analyze tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride?
The IUPAC name of tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride (CID 158786603) is tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride.
What is the SMILES notation for tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride?
The canonical SMILES for tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1-c1ccc(Cl)c2c(CS(=O)(=O)C3(C)CC3)nn(CC(F)F)c12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1Br.CC1(C)OB(c2ccc(Cl)c3c(CS(=O)(=O)C4(C)CC4)nn(CC(F)F)c23)OC1(C)C.CC1(C)OB(c2ccc(Cl)c3c(N)nn(CC(F)F)c23)OC1(C)C.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](CC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@@H](N)Cc4cc(F)cc(F)c4)ccc(Cl)c23)CC1.CC1(S(=O)(=O)Cl)CC1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O.
What is the InChIKey of tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride?
The InChIKey is IRTMIWAOQSNOCA-DDKHQCEYSA-N. The full InChI is InChI=1S/C46H42ClF8N5O5S2.C41H44ClF4N3O6S2.C35H35ClF4N4O4S2.C27H30BrF2NO4S.C20H26BClF2N2O4S.C15H19BClF2N3O2.C14H11F4N3O4.C4H7ClO2S/c1-44(2,67(64,65)29-5-6-29)11-10-27-4-7-30(31-8-9-34(47)38-35(22-66(62,63)45(3)12-13-45)57-59(41(31)38)21-36(50)51)39(56-27)24(14-23-15-25(48)18-26(49)16-23)17-28(61)20-60-42-37(40(58-60)43(52)53)32-19-33(32)46(42,54)55;1-39(2,3)55-35(50)20-25(17-24-18-26(43)21-27(44)19-24)37-30(10-7-28(47-37)13-14-40(4,5)57(53,54)29-8-9-29)31-11-12-32(42)36-33(23-56(51,52)41(6)15-16-41)48-49(38(31)36)22-34(45)46;1-34(2,50(47,48)24-5-6-24)11-10-23-4-7-25(32(42-23)28(41)16-20-14-21(37)17-22(38)15-20)26-8-9-27(36)31-29(19-49(45,46)35(3)12-13-35)43-44(33(26)31)18-30(39)40;1-26(2,3)35-24(32)15-18(12-17-13-19(29)16-20(30)14-17)25-23(28)9-6-21(31-25)10-11-27(4,5)36(33,34)22-7-8-22;1-18(2)19(3,4)30-21(29-18)12-6-7-13(22)16-14(11-31(27,28)20(5)8-9-20)25-26(17(12)16)10-15(23)24;1-14(2)15(3,4)24-16(23-14)8-5-6-9(17)11-12(8)22(7-10(18)19)21-13(11)20;15-13(16)11-10-5-3-6(5)14(17,18)12(10)20(19-11)4-9(24)25-21-7(22)1-2-8(21)23;1-4(2-3-4)8(5,6)7/h4,7-9,15-16,18,24,29,32-33,36,43H,5-6,12-14,17,19-22H2,1-3H3;7,10-12,18-19,21,25,29,34H,8-9,15-17,20,22-23H2,1-6H3;4,7-9,14-15,17,24,28,30H,5-6,12-13,16,18-19,41H2,1-3H3;6,9,13-14,16,18,22H,7-8,12,15H2,1-5H3;6-7,15H,8-11H2,1-5H3;5-6,10H,7H2,1-4H3,(H2,20,21);5-6,13H,1-4H2;2-3H2,1H3/t24-,32+,33-;25-;28-;18-;;;5-,6+;/m1101..0./s1.
What are the key properties of tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride?
tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride has a molecular weight of 4528.85 g/mol, XLogP of 40.23, 61 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylmethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-chloro-1-(2,2-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methylcyclopropane-1-sulfonyl chloride is sourced from PubChem (CID 158786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).