4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C159H150B2BrCl5F28N20O23S4 — CID 157320853

IUPAC4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(B(O)O)c21.Cn1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H31ClF9N5O4S.C34H33ClF5N3O5S.C28H24ClF5N4O3S.C24H26BrF2NO3.C14H19BClN3O2.C10H9BClF3N2O4S.C10H8F4N2O2/c1-37(2,56)9-8-22-4-5-24(25-6-7-28(40)31-29(51-53(3)34(25)31)17-59(57,58)39(47,48)49)32(50-22)19(10-18-11-20(41)14-21(42)12-18)13-23(55)16-54-35-30(33(52-54)36(43)44)26-15-27(26)38(35,45)46;1-32(2,3)48-28(44)16-20(13-19-14-21(36)17-22(37)15-19)30-24(8-7-23(41-30)11-12-33(4,5)45)25-9-10-26(35)29-27(42-43(6)31(25)29)18-49(46,47)34(38,39)40;1-27(2,39)9-8-18-4-5-19(25(36-18)22(35)12-15-10-16(30)13-17(31)11-15)20-6-7-21(29)24-23(37-38(3)26(20)24)14-42(40,41)28(32,33)34;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-13(2)14(3,4)21-15(20-13)8-6-7-9(16)10-11(8)19(5)18-12(10)17;1-17-9-5(11(18)19)2-3-6(12)8(9)7(16-17)4-22(20,21)10(13,14)15;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h4-7,11-12,14,19,26-27,36,56H,10,13,15-17H2,1-3H3;7-10,14-15,17,20,45H,13,16,18H2,1-6H3;4-7,10-11,13,22,39H,12,14,35H2,1-3H3;6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);2-3,18-19H,4H2,1H3;3-4,9H,1-2H2,(H,17,18)/t19-,26+,27-;20-;22-;16-;;;3-,4+/m1101..0/s1
InChIKeyBEDJRCTXXJFCRS-AXLJXJNISA-N
MW3648.07 g/mol
LogP30.87
Rot. Bonds37

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 157320853) has the molecular formula C159H150B2BrCl5F28N20O23S4 and a molecular weight of 3648.07 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID157320853
Molecular FormulaC159H150B2BrCl5F28N20O23S4
Molecular Weight3648.07 g/mol
Exact Mass3642.74
IUPAC Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(B(O)O)c21.Cn1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H31ClF9N5O4S.C34H33ClF5N3O5S.C28H24ClF5N4O3S.C24H26BrF2NO3.C14H19BClN3O2.C10H9BClF3N2O4S.C10H8F4N2O2/c1-37(2,56)9-8-22-4-5-24(25-6-7-28(40)31-29(51-53(3)34(25)31)17-59(57,58)39(47,48)49)32(50-22)19(10-18-11-20(41)14-21(42)12-18)13-23(55)16-54-35-30(33(52-54)36(43)44)26-15-27(26)38(35,45)46;1-32(2,3)48-28(44)16-20(13-19-14-21(36)17-22(37)15-19)30-24(8-7-23(41-30)11-12-33(4,5)45)25-9-10-26(35)29-27(42-43(6)31(25)29)18-49(46,47)34(38,39)40;1-27(2,39)9-8-18-4-5-19(25(36-18)22(35)12-15-10-16(30)13-17(31)11-15)20-6-7-21(29)24-23(37-38(3)26(20)24)14-42(40,41)28(32,33)34;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-13(2)14(3,4)21-15(20-13)8-6-7-9(16)10-11(8)19(5)18-12(10)17;1-17-9-5(11(18)19)2-3-6(12)8(9)7(16-17)4-22(20,21)10(13,14)15;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h4-7,11-12,14,19,26-27,36,56H,10,13,15-17H2,1-3H3;7-10,14-15,17,20,45H,13,16,18H2,1-6H3;4-7,10-11,13,22,39H,12,14,35H2,1-3H3;6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);2-3,18-19H,4H2,1H3;3-4,9H,1-2H2,(H,17,18)/t19-,26+,27-;20-;22-;16-;;;3-,4+/m1101..0/s1
InChIKeyBEDJRCTXXJFCRS-AXLJXJNISA-N
XLogP30.87
TPSA611.71 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds37
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003648.07
LogP ≤ 530.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 157320853) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.
What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(B(O)O)c21.Cn1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is BEDJRCTXXJFCRS-AXLJXJNISA-N. The full InChI is InChI=1S/C39H31ClF9N5O4S.C34H33ClF5N3O5S.C28H24ClF5N4O3S.C24H26BrF2NO3.C14H19BClN3O2.C10H9BClF3N2O4S.C10H8F4N2O2/c1-37(2,56)9-8-22-4-5-24(25-6-7-28(40)31-29(51-53(3)34(25)31)17-59(57,58)39(47,48)49)32(50-22)19(10-18-11-20(41)14-21(42)12-18)13-23(55)16-54-35-30(33(52-54)36(43)44)26-15-27(26)38(35,45)46;1-32(2,3)48-28(44)16-20(13-19-14-21(36)17-22(37)15-19)30-24(8-7-23(41-30)11-12-33(4,5)45)25-9-10-26(35)29-27(42-43(6)31(25)29)18-49(46,47)34(38,39)40;1-27(2,39)9-8-18-4-5-19(25(36-18)22(35)12-15-10-16(30)13-17(31)11-15)20-6-7-21(29)24-23(37-38(3)26(20)24)14-42(40,41)28(32,33)34;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-13(2)14(3,4)21-15(20-13)8-6-7-9(16)10-11(8)19(5)18-12(10)17;1-17-9-5(11(18)19)2-3-6(12)8(9)7(16-17)4-22(20,21)10(13,14)15;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h4-7,11-12,14,19,26-27,36,56H,10,13,15-17H2,1-3H3;7-10,14-15,17,20,45H,13,16,18H2,1-6H3;4-7,10-11,13,22,39H,12,14,35H2,1-3H3;6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);2-3,18-19H,4H2,1H3;3-4,9H,1-2H2,(H,17,18)/t19-,26+,27-;20-;22-;16-;;;3-,4+/m1101..0/s1.
What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 3648.07 g/mol, XLogP of 30.87, 37 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid;(4R)-4-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-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;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 157320853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).