N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride

C145H162B2ClF14N21O22S5 — CID 161327127

IUPACN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(N)nn2C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H36F6N6O4S.C35H39F2N3O5S.C28H29F2N5O3S.C17H25BN2O4S.C15H22BN3O2.C10H8F4N2O2.CH3ClO2S/c1-19-6-8-27(34-30(19)37(48-50(34)4)49-56(5,54)55)26-9-7-24(10-11-38(2,3)53)46-32(26)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-35-31(33(47-51)36(42)43)28-17-29(28)39(35,44)45;1-21-9-11-28(33-31(21)29(39-40(33)7)20-46(8,43)44)27-12-10-26(13-14-35(5,6)42)38-32(27)23(18-30(41)45-34(2,3)4)15-22-16-24(36)19-25(37)17-22;1-16-6-8-22(26-24(16)27(33-35(26)4)34-39(5,37)38)21-9-7-20(10-11-28(2,3)36)32-25(21)23(31)14-17-12-18(29)15-19(30)13-17;1-11-8-9-12(18-23-16(2,3)17(4,5)24-18)15-14(11)13(19-20(15)6)10-25(7,21)22;1-9-7-8-10(12-11(9)13(17)18-19(12)6)16-20-14(2,3)15(4,5)21-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5(2,3)4/h6-9,13-14,16,21,28-29,36,53H,12,15,17-18H2,1-5H3,(H,48,49);9-12,16-17,19,23,42H,15,18,20H2,1-8H3;6-9,12-13,15,23,36H,14,31H2,1-5H3,(H,33,34);8-9H,10H2,1-7H3;7-8H,1-6H3,(H2,17,18);3-4,9H,1-2H2,(H,17,18);1H3/t21-,28+,29-;2*23-;;;3-,4+;/m110..0./s1
InChIKeyVKXLNMFNPSOBHN-JCXHIFIXSA-N
MW3034.40 g/mol
LogP22.74
Rot. Bonds32

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride (PubChem CID 161327127) has the molecular formula C145H162B2ClF14N21O22S5 and a molecular weight of 3034.40 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride.

Molecular Properties

Compound NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride
PubChem CID161327127
Molecular FormulaC145H162B2ClF14N21O22S5
Molecular Weight3034.40 g/mol
Exact Mass3032.05
IUPAC NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(N)nn2C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H36F6N6O4S.C35H39F2N3O5S.C28H29F2N5O3S.C17H25BN2O4S.C15H22BN3O2.C10H8F4N2O2.CH3ClO2S/c1-19-6-8-27(34-30(19)37(48-50(34)4)49-56(5,54)55)26-9-7-24(10-11-38(2,3)53)46-32(26)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-35-31(33(47-51)36(42)43)28-17-29(28)39(35,44)45;1-21-9-11-28(33-31(21)29(39-40(33)7)20-46(8,43)44)27-12-10-26(13-14-35(5,6)42)38-32(27)23(18-30(41)45-34(2,3)4)15-22-16-24(36)19-25(37)17-22;1-16-6-8-22(26-24(16)27(33-35(26)4)34-39(5,37)38)21-9-7-20(10-11-28(2,3)36)32-25(21)23(31)14-17-12-18(29)15-19(30)13-17;1-11-8-9-12(18-23-16(2,3)17(4,5)24-18)15-14(11)13(19-20(15)6)10-25(7,21)22;1-9-7-8-10(12-11(9)13(17)18-19(12)6)16-20-14(2,3)15(4,5)21-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5(2,3)4/h6-9,13-14,16,21,28-29,36,53H,12,15,17-18H2,1-5H3,(H,48,49);9-12,16-17,19,23,42H,15,18,20H2,1-8H3;6-9,12-13,15,23,36H,14,31H2,1-5H3,(H,33,34);8-9H,10H2,1-7H3;7-8H,1-6H3,(H2,17,18);3-4,9H,1-2H2,(H,17,18);1H3/t21-,28+,29-;2*23-;;;3-,4+;/m110..0./s1
InChIKeyVKXLNMFNPSOBHN-JCXHIFIXSA-N
XLogP22.74
TPSA588.49 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.40
LogP ≤ 522.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride?
The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride (CID 161327127) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride.
What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride?
The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride is CS(=O)(=O)Cl.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(CS(C)(=O)=O)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(N)nn2C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride?
The InChIKey is VKXLNMFNPSOBHN-JCXHIFIXSA-N. The full InChI is InChI=1S/C39H36F6N6O4S.C35H39F2N3O5S.C28H29F2N5O3S.C17H25BN2O4S.C15H22BN3O2.C10H8F4N2O2.CH3ClO2S/c1-19-6-8-27(34-30(19)37(48-50(34)4)49-56(5,54)55)26-9-7-24(10-11-38(2,3)53)46-32(26)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-35-31(33(47-51)36(42)43)28-17-29(28)39(35,44)45;1-21-9-11-28(33-31(21)29(39-40(33)7)20-46(8,43)44)27-12-10-26(13-14-35(5,6)42)38-32(27)23(18-30(41)45-34(2,3)4)15-22-16-24(36)19-25(37)17-22;1-16-6-8-22(26-24(16)27(33-35(26)4)34-39(5,37)38)21-9-7-20(10-11-28(2,3)36)32-25(21)23(31)14-17-12-18(29)15-19(30)13-17;1-11-8-9-12(18-23-16(2,3)17(4,5)24-18)15-14(11)13(19-20(15)6)10-25(7,21)22;1-9-7-8-10(12-11(9)13(17)18-19(12)6)16-20-14(2,3)15(4,5)21-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5(2,3)4/h6-9,13-14,16,21,28-29,36,53H,12,15,17-18H2,1-5H3,(H,48,49);9-12,16-17,19,23,42H,15,18,20H2,1-8H3;6-9,12-13,15,23,36H,14,31H2,1-5H3,(H,33,34);8-9H,10H2,1-7H3;7-8H,1-6H3,(H2,17,18);3-4,9H,1-2H2,(H,17,18);1H3/t21-,28+,29-;2*23-;;;3-,4+;/m110..0./s1.
What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride?
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride has a molecular weight of 3034.40 g/mol, XLogP of 22.74, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-[1,4-dimethyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]butanoate;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;N-[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide;1,4-dimethyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;1,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;methanesulfonyl chloride is sourced from PubChem (CID 161327127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).