About (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 159341424) has the molecular formula C127H115Cl3F23N19O14S6
and a molecular weight of 2867.15 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 159341424) is (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C=S(=O)(CC)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc(Cl)c12.CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(=O)(=O)C1CC1.CCS(=O)(=O)Cc1nn(CC(F)F)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.
What is the InChIKey of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is LGEOBEOMWZGEGR-CTJVIWAFSA-N. The full InChI is InChI=1S/C44H40ClF8N5O5S2.C42H39ClF7N7O4S2.C41H36ClF8N7O5S2/c1-4-64(60,61)21-34-37-33(45)10-9-30(40(37)57(55-34)20-35(48)49)29-8-5-26(11-12-43(2,3)65(62,63)28-6-7-28)54-38(29)23(13-22-14-24(46)17-25(47)15-22)16-27(59)19-58-41-36(39(56-58)42(50)51)31-18-32(31)44(41,52)53;1-6-62(5,59)55-39-34-30(43)12-11-27(36(34)56(4)54-39)26-10-7-24(13-14-40(2,3)63(60,61)25-8-9-25)51-35(26)31(17-21-15-22(44)18-23(45)16-21)52-32(58)20-57-38-33(37(53-57)42(48,49)50)28-19-29(28)41(38,46)47;1-40(2,64(61,62)23-5-6-23)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-63(3,59)60)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h5,8-10,14-15,17,23,28,31-32,35,42H,4,6-7,13,16,18-21H2,1-3H3;7,10-12,15-16,18,25,28-29,31H,5-6,8-9,17,19-20H2,1-4H3,(H,52,58)(H,54,55,59);4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t23-,31+,32-;28-,29+,31-,62?;26-,27+,29-/m100/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 2867.15 g/mol, XLogP of 24.94, 42 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-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;N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-[(ethyl-methylidene-oxo-λ6-sulfanyl)amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 159341424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).