About (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane
(2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane (PubChem CID 157446282) has the molecular formula C126H124Cl4F13N30O9-3
and a molecular weight of 2591.36 g/mol. Its IUPAC name is (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane.
Frequently Asked Questions
What is the IUPAC name of (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane?
The IUPAC name of (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane (CID 157446282) is (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane.
What is the SMILES notation for (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane?
The canonical SMILES for (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane is C.C.C.CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)ccc1F.O=C([O-])[C@@H]1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.O=C([O-])[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F.O=C([O-])[C@H]1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane?
The InChIKey is BSGLXJUJMNYMBT-HTGJONHGSA-K. The full InChI is InChI=1S/2C21H20ClF2N5O.C21H21F2N5O.2C20H18ClF2N5O2.C20H18F3N5O2.3CH4/c2*1-9(30)16-10-2-4-11(5-3-10)17(16)26-21-15(24)7-14(23)19(27-21)18-13-6-12(22)8-25-20(13)29-28-18;1-10(29)17-11-2-4-12(5-3-11)18(17)26-21-15(23)6-7-16(25-21)19-14-8-13(22)9-24-20(14)28-27-19;3*21-10-5-11-16(27-28-18(11)24-7-10)17-12(22)6-13(23)19(26-17)25-15-9-3-1-8(2-4-9)14(15)20(29)30;;;/h2*6-8,10-11,16-17H,2-5H2,1H3,(H,26,27)(H,25,28,29);6-9,11-12,17-18H,2-5H2,1H3,(H,25,26)(H,24,27,28);3*5-9,14-15H,1-4H2,(H,25,26)(H,29,30)(H,24,27,28);3*1H4/p-3/t2*10?,11?,16-,17-;11?,12?,17-,18-;2*8?,9?,14-,15?;8?,9?,14-,15-;;;/m100101.../s1.
What are the key properties of (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane?
(2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane has a molecular weight of 2591.36 g/mol, XLogP of 23.77, 24 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;(2S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2R,3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;1-[(2S,3S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;methane is sourced from PubChem (CID 157446282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).