(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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

C88H94F6N16O12 — CID 160761395

About (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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

(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 160761395) has the molecular formula C88H94F6N16O12 and a molecular weight of 1681.81 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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: (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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: 160761395
• Molecular Formula: C88H94F6N16O12
• Molecular Weight: 1681.81 g/mol
• Exact Mass: 1680.71
• IUPAC Name: (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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](n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.CN1Cc2cccc(O[C@H]3C[C@@H](n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c2C1.Cc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cccc3c2CCNC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H25F3N4O3.C23H23FN4O3.2C21H23FN4O3/c1-23(25,26)12-6-11-2-4-28-9-13(11)17(7-12)33-18-8-16(20(31)21(18)32)30-10-14(24)19-15(27)3-5-29-22(19)30;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;1-25-8-11-3-2-4-16(12(11)9-25)29-17-7-15(19(27)20(17)28)26-10-13(22)18-14(23)5-6-24-21(18)26;22-13-10-26(21-18(13)14(23)5-7-25-21)15-8-17(20(28)19(15)27)29-16-3-1-2-11-9-24-6-4-12(11)16/h3,5-7,10,16,18,20-21,28,31-32H,2,4,8-9H2,1H3,(H2,27,29);2,5-7,11,17,19,21-22,26,29-30H,3-4,8,10H2,1H3;2-6,10,15,17,19-20,27-28H,7-9H2,1H3,(H2,23,24);1-3,5,7,10,15,17,19-20,24,27-28H,4,6,8-9H2,(H2,23,25)/t16-,18+,20+,21-;17-,19+,21+,22-;2*15-,17+,19+,20-/m1111/s1
• InChIKey: RYCRRNPCSBNXBT-CTZLNPQDSA-N
• XLogP: 8.08
• TPSA: 411.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.81
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 160761395) is (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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](n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.CN1Cc2cccc(O[C@H]3C[C@@H](n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c2C1.Cc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cccc3c2CCNC3)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 RYCRRNPCSBNXBT-CTZLNPQDSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C23H23FN4O3.2C21H23FN4O3/c1-23(25,26)12-6-11-2-4-28-9-13(11)17(7-12)33-18-8-16(20(31)21(18)32)30-10-14(24)19-15(27)3-5-29-22(19)30;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;1-25-8-11-3-2-4-16(12(11)9-25)29-17-7-15(19(27)20(17)28)26-10-13(22)18-14(23)5-6-24-21(18)26;22-13-10-26(21-18(13)14(23)5-7-25-21)15-8-17(20(28)19(15)27)29-16-3-1-2-11-9-24-6-4-12(11)16/h3,5-7,10,16,18,20-21,28,31-32H,2,4,8-9H2,1H3,(H2,27,29);2,5-7,11,17,19,21-22,26,29-30H,3-4,8,10H2,1H3;2-6,10,15,17,19-20,27-28H,7-9H2,1H3,(H2,23,24);1-3,5,7,10,15,17,19-20,24,27-28H,4,6,8-9H2,(H2,23,25)/t16-,18+,20+,21-;17-,19+,21+,22-;2*15-,17+,19+,20-/m1111/s1.

What are the key properties of (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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?

(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 1681.81 g/mol, XLogP of 8.08, 13 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)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 160761395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).