8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

C90H96BrF4N17O12 — CID 159144422

About 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile (PubChem CID 159144422) has the molecular formula C90H96BrF4N17O12 and a molecular weight of 1763.76 g/mol. Its IUPAC name is 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• PubChem CID: 159144422
• Molecular Formula: C90H96BrF4N17O12
• Molecular Weight: 1763.76 g/mol
• Exact Mass: 1761.65
• IUPAC Name: 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• SMILES: CC(F)(F)c1cc2c(c(O[C@H]3C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.CN1CCc2c(cccc2O[C@H]2C[C@@H](n3cc(F)c4c(N)ccnc43)[C@H](O)[C@@H]2O)C1.Cc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.N#Cc1cc2c(c(O[C@H]3C[C@@H](n4cc(Br)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2
• InChI: InChI=1S/C23H26F2N4O3.C23H23FN4O3.C22H22BrN5O3.C22H25FN4O3/c1-23(24,25)13-8-12-2-5-27-11-15(12)18(9-13)32-19-10-17(20(30)21(19)31)29-7-4-14-16(26)3-6-28-22(14)29;1-12-2-5-27-23-20(12)16(24)11-28(23)17-8-19(22(30)21(17)29)31-18-7-13(9-25)6-14-3-4-26-10-15(14)18;23-14-10-28(22-19(14)15(25)2-4-27-22)16-7-18(21(30)20(16)29)31-17-6-11(8-24)5-12-1-3-26-9-13(12)17;1-26-8-6-13-12(10-26)3-2-4-17(13)30-18-9-16(20(28)21(18)29)27-11-14(23)19-15(24)5-7-25-22(19)27/h3-4,6-9,17,19-21,27,30-31H,2,5,10-11H2,1H3,(H2,26,28);2,5-7,11,17,19,21-22,26,29-30H,3-4,8,10H2,1H3;2,4-6,10,16,18,20-21,26,29-30H,1,3,7,9H2,(H2,25,27);2-5,7,11,16,18,20-21,28-29H,6,8-10H2,1H3,(H2,24,25)/t17-,19+,20+,21-;17-,19+,21+,22-;2*16-,18+,20+,21-/m1111/s1
• InChIKey: KIMQIKMUKQCHJM-DCPBMDHCSA-N
• XLogP: 8.48
• TPSA: 435.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.76
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The IUPAC name of 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile (CID 159144422) is 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile.

What is the SMILES notation for 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The canonical SMILES for 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile is CC(F)(F)c1cc2c(c(O[C@H]3C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.CN1CCc2c(cccc2O[C@H]2C[C@@H](n3cc(F)c4c(N)ccnc43)[C@H](O)[C@@H]2O)C1.Cc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.N#Cc1cc2c(c(O[C@H]3C[C@@H](n4cc(Br)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.

What is the InChIKey of 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The InChIKey is KIMQIKMUKQCHJM-DCPBMDHCSA-N. The full InChI is InChI=1S/C23H26F2N4O3.C23H23FN4O3.C22H22BrN5O3.C22H25FN4O3/c1-23(24,25)13-8-12-2-5-27-11-15(12)18(9-13)32-19-10-17(20(30)21(19)31)29-7-4-14-16(26)3-6-28-22(14)29;1-12-2-5-27-23-20(12)16(24)11-28(23)17-8-19(22(30)21(17)29)31-18-7-13(9-25)6-14-3-4-26-10-15(14)18;23-14-10-28(22-19(14)15(25)2-4-27-22)16-7-18(21(30)20(16)29)31-17-6-11(8-24)5-12-1-3-26-9-13(12)17;1-26-8-6-13-12(10-26)3-2-4-17(13)30-18-9-16(20(28)21(18)29)27-11-14(23)19-15(24)5-7-25-22(19)27/h3-4,6-9,17,19-21,27,30-31H,2,5,10-11H2,1H3,(H2,26,28);2,5-7,11,17,19,21-22,26,29-30H,3-4,8,10H2,1H3;2,4-6,10,16,18,20-21,26,29-30H,1,3,7,9H2,(H2,25,27);2-5,7,11,16,18,20-21,28-29H,6,8-10H2,1H3,(H2,24,25)/t17-,19+,20+,21-;17-,19+,21+,22-;2*16-,18+,20+,21-/m1111/s1.

What are the key properties of 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile has a molecular weight of 1763.76 g/mol, XLogP of 8.48, 13 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S,2S,3S,4R)-4-(4-amino-3-bromopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile is sourced from PubChem (CID 159144422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).