About (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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
(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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 (PubChem CID 157061040) has the molecular formula C118H107ClF18N18O12S3
and a molecular weight of 2442.89 g/mol. Its IUPAC name is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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?
The IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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 (CID 157061040) is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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.
What is the SMILES notation for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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?
The canonical SMILES for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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 is CN(C)C(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C[C@H]1C2(F)F.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)N)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)c2cccc(-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.
What is the InChIKey of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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?
The InChIKey is ABIIXTUAXVCHNC-GITCDFDJSA-N. The full InChI is InChI=1S/C41H39ClF4N6O5S.C39H35F7N6O3S.C38H33F7N6O4S/c1-40(2,55)12-11-25-7-8-27(28-9-10-31(42)34-32(20-58(6,56)57)48-51(5)37(28)34)35(47-25)22(13-21-14-23(43)17-24(44)15-21)16-26(53)19-52-38-33(29-18-30(29)41(38,45)46)36(49-52)39(54)50(3)4;1-37(2,47)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)49-51(3)34(27)28)33(48-24)21(12-20-13-22(40)16-23(41)14-20)15-25(53)18-52-36-32(35(50-52)39(44,45)46)29-17-30(29)38(36,42)43;1-36(2,53)10-9-23-7-8-25(26-5-4-6-27-30(18-56(46,54)55)48-50(3)33(26)27)32(47-23)20(11-19-12-21(39)15-22(40)13-19)14-24(52)17-51-35-31(34(49-51)38(43,44)45)28-16-29(28)37(35,41)42/h7-10,14-15,17,22,29-30,55H,13,16,18-20H2,1-6H3;5-9,13-14,16,21,29-30H,12,15,17-19,47H2,1-4H3;4-8,12-13,15,20,28-29,53H,11,14,16-18H2,1-3H3,(H2,46,54,55)/t22-,29+,30-;21-,29+,30-;20-,28+,29-/m111/s1.
What are the key properties of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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?
(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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 has a molecular weight of 2442.89 g/mol, XLogP of 19.52, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(2S,4R)-7-[(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide;[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 is sourced from PubChem (CID 157061040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).