About (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
(1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol (PubChem CID 157219368) has the molecular formula C115H128F3N17O16
and a molecular weight of 2061.39 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol.
Frequently Asked Questions
What is the IUPAC name of (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol (CID 157219368) is (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol is Cc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNCCO3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(-c3cn[nH]c3)cc3c2CCCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CC[C@@H](C)C3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CC[C@H](C)C3)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is ASULJCZSMVXUTP-UXDAFCESSA-N. The full InChI is InChI=1S/C25H27N5O3.2C23H27N3O3.C22H22F3N3O3.C22H25N3O4/c1-14-18-6-7-30(25(18)27-13-26-14)20-10-22(24(32)23(20)31)33-21-9-16(17-11-28-29-12-17)8-15-4-2-3-5-19(15)21;2*1-13-6-7-17-15(10-13)4-3-5-19(17)29-20-11-18(21(27)22(20)28)26-9-8-16-14(2)24-12-25-23(16)26;1-10-2-5-27-22-18(10)14(24)9-28(22)15-7-17(21(30)20(15)29)31-16-6-13(23)19(25)11-3-4-26-8-12(11)16;1-13-5-7-24-22-14(13)6-9-25(22)16-11-19(21(27)20(16)26)29-18-4-2-3-17-15(18)12-23-8-10-28-17/h6-9,11-13,20,22-24,31-32H,2-5,10H2,1H3,(H,28,29);2*3-5,8-9,12-13,18,20-22,27-28H,6-7,10-11H2,1-2H3;2,5-6,9,15,17,20-21,26,29-30H,3-4,7-8H2,1H3;2-7,9,16,19-21,23,26-27H,8,10-12H2,1H3/t20-,22+,23+,24-;13-,18+,20-,21-,22+;13-,18-,20+,21+,22-;15-,17+,20+,21-;16-,19+,20+,21-/m10111/s1.
What are the key properties of (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol?
(1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 2061.39 g/mol, XLogP of 13.54, 16 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 157219368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).