[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride

C140H135Cl5F18N22O19S4 — CID 159718933

IUPAC[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride
SMILESCn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(N)(=O)=O)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(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.NS(=O)(=O)Cl.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C38H32ClF7N6O4S.C33H35ClF2N4O5S.C32H33ClF2N4O3.C27H26ClF2N5O3S.C10H7F5N2O2.ClH2NO2S/c1-36(2,54)9-8-22-4-5-24(25-6-7-28(39)31-29(17-57(47,55)56)49-51(3)33(25)31)32(48-22)19(10-18-11-20(40)14-21(41)12-18)13-23(53)16-52-35-30(34(50-52)38(44,45)46)26-15-27(26)37(35,42)43;1-32(2,3)45-28(41)16-20(13-19-14-21(35)17-22(36)15-19)30-24(8-7-23(38-30)11-12-33(4,5)42)25-9-10-26(34)29-27(18-46(37,43)44)39-40(6)31(25)29;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-27(2,36)9-8-18-4-5-19(25(33-18)22(31)12-15-10-16(29)13-17(30)11-15)20-6-7-21(28)24-23(14-39(32,37)38)34-35(3)26(20)24;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19;1-5(2,3)4/h4-7,11-12,14,19,26-27,54H,10,13,15-17H2,1-3H3,(H2,47,55,56);7-10,14-15,17,20,42H,13,16,18H2,1-6H3,(H2,37,43,44);7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);4-7,10-11,13,22,36H,12,14,31H2,1-3H3,(H2,32,37,38);3-4H,1-2H2,(H,18,19);(H2,2,3,4)/t19-,26+,27-;20-;19-;22-;3-,4+;/m11100./s1
InChIKeyMZTZTLVXLNYIJN-ZYRWSLIBSA-N
MW3077.25 g/mol
LogP24.10
Rot. Bonds32

About [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride

[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride (PubChem CID 159718933) has the molecular formula C140H135Cl5F18N22O19S4 and a molecular weight of 3077.25 g/mol. Its IUPAC name is [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride.

Molecular Properties

Compound Name[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride
PubChem CID159718933
Molecular FormulaC140H135Cl5F18N22O19S4
Molecular Weight3077.25 g/mol
Exact Mass3072.73
IUPAC Name[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride
SMILESCn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(N)(=O)=O)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(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.NS(=O)(=O)Cl.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C38H32ClF7N6O4S.C33H35ClF2N4O5S.C32H33ClF2N4O3.C27H26ClF2N5O3S.C10H7F5N2O2.ClH2NO2S/c1-36(2,54)9-8-22-4-5-24(25-6-7-28(39)31-29(17-57(47,55)56)49-51(3)33(25)31)32(48-22)19(10-18-11-20(40)14-21(41)12-18)13-23(53)16-52-35-30(34(50-52)38(44,45)46)26-15-27(26)37(35,42)43;1-32(2,3)45-28(41)16-20(13-19-14-21(35)17-22(36)15-19)30-24(8-7-23(38-30)11-12-33(4,5)42)25-9-10-26(34)29-27(18-46(37,43)44)39-40(6)31(25)29;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-27(2,36)9-8-18-4-5-19(25(33-18)22(31)12-15-10-16(29)13-17(30)11-15)20-6-7-21(28)24-23(14-39(32,37)38)34-35(3)26(20)24;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19;1-5(2,3)4/h4-7,11-12,14,19,26-27,54H,10,13,15-17H2,1-3H3,(H2,47,55,56);7-10,14-15,17,20,42H,13,16,18H2,1-6H3,(H2,37,43,44);7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);4-7,10-11,13,22,36H,12,14,31H2,1-3H3,(H2,32,37,38);3-4H,1-2H2,(H,18,19);(H2,2,3,4)/t19-,26+,27-;20-;19-;22-;3-,4+;/m11100./s1
InChIKeyMZTZTLVXLNYIJN-ZYRWSLIBSA-N
XLogP24.10
TPSA639.05 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003077.25
LogP ≤ 524.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride?
The IUPAC name of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride (CID 159718933) is [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride.
What is the SMILES notation for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride?
The canonical SMILES for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride is Cn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(N)(=O)=O)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(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.NS(=O)(=O)Cl.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride?
The InChIKey is MZTZTLVXLNYIJN-ZYRWSLIBSA-N. The full InChI is InChI=1S/C38H32ClF7N6O4S.C33H35ClF2N4O5S.C32H33ClF2N4O3.C27H26ClF2N5O3S.C10H7F5N2O2.ClH2NO2S/c1-36(2,54)9-8-22-4-5-24(25-6-7-28(39)31-29(17-57(47,55)56)49-51(3)33(25)31)32(48-22)19(10-18-11-20(40)14-21(41)12-18)13-23(53)16-52-35-30(34(50-52)38(44,45)46)26-15-27(26)37(35,42)43;1-32(2,3)45-28(41)16-20(13-19-14-21(35)17-22(36)15-19)30-24(8-7-23(38-30)11-12-33(4,5)42)25-9-10-26(34)29-27(18-46(37,43)44)39-40(6)31(25)29;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-27(2,36)9-8-18-4-5-19(25(33-18)22(31)12-15-10-16(29)13-17(30)11-15)20-6-7-21(28)24-23(14-39(32,37)38)34-35(3)26(20)24;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19;1-5(2,3)4/h4-7,11-12,14,19,26-27,54H,10,13,15-17H2,1-3H3,(H2,47,55,56);7-10,14-15,17,20,42H,13,16,18H2,1-6H3,(H2,37,43,44);7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);4-7,10-11,13,22,36H,12,14,31H2,1-3H3,(H2,32,37,38);3-4H,1-2H2,(H,18,19);(H2,2,3,4)/t19-,26+,27-;20-;19-;22-;3-,4+;/m11100./s1.
What are the key properties of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride?
[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride has a molecular weight of 3077.25 g/mol, XLogP of 24.10, 32 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(sulfamoylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;[4-chloro-7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;sulfamoyl chloride is sourced from PubChem (CID 159718933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).