About (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 158455196) has the molecular formula C119H103Cl2F19N20O11S3
and a molecular weight of 2517.33 g/mol. Its IUPAC name is (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 158455196) is (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)n[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(O)C#Cc1ccc(-c2cccc3c(CS(=O)(=O)c4cnn(C)c4)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4cnn(C(C)(C)C)c4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is HEMGFBWJWYGKRN-YTYLXFFJSA-N. The full InChI is InChI=1S/C41H38ClF6N7O3S.C41H34F7N7O4S.C37H31ClF6N6O4S/c1-40(2,3)55-17-22(16-49-55)31-9-7-26(27-6-8-30(42)34-32(19-59(5,57)58)51-53(4)37(27)34)35(50-31)21(10-20-11-23(43)14-24(44)12-20)13-25(56)18-54-38-33(36(52-54)39(45)46)28-15-29(28)41(38,47)48;1-21(56)7-8-26-9-10-29(30-5-4-6-31-34(51-54(3)37(30)31)20-60(58,59)28-17-49-53(2)19-28)36(50-26)23(11-22-12-24(42)15-25(43)13-22)14-27(57)18-55-39-35(38(52-55)41(46,47)48)32-16-33(32)40(39,44)45;1-36(2,52)9-8-21-4-5-23(24-6-7-27(38)29-31(24)46-47-35(29)49-55(3,53)54)30(45-21)18(10-17-11-19(39)14-20(40)12-17)13-22(51)16-50-33-28(32(48-50)34(41)42)25-15-26(25)37(33,43)44/h6-9,11-12,14,16-17,21,28-29,39H,10,13,15,18-19H2,1-5H3;4-6,9-10,12-13,15,17,19,21,23,32-33,56H,11,14,16,18,20H2,1-3H3;4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t21-,28+,29-;21?,23-,32+,33-;18-,25+,26-/m111/s1.
What are the key properties of (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2517.33 g/mol, XLogP of 23.20, 34 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxybut-1-ynyl)-3-[1-methyl-3-[(1-methylpyrazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158455196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).