(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol

C91H97F4N15O14 — CID 159626902

About (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol (PubChem CID 159626902) has the molecular formula C91H97F4N15O14 and a molecular weight of 1700.86 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol
• PubChem CID: 159626902
• Molecular Formula: C91H97F4N15O14
• Molecular Weight: 1700.86 g/mol
• Exact Mass: 1699.73
• IUPAC Name: (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol
• SMILES: Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCCO3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNC[C@@H](C)O3)[C@@H](O)[C@H]1O.Cc1ncc2c(F)cn([C@@H]3C[C@H](Oc4cc(C#N)cc5c4CNCC5)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C23H24F3N3O3.C23H24N4O4.C23H27N3O4.C22H22FN5O3/c1-11-2-6-28-23-12(11)4-7-29(23)16-9-18(21(31)20(16)30)32-17-8-14(22(25)26)19(24)13-3-5-27-10-15(13)17;1-13-2-4-26-23-15(13)3-6-27(23)17-10-20(22(29)21(17)28)31-19-9-14(11-24)8-18-16(19)12-25-5-7-30-18;1-13-6-8-25-23-15(13)7-9-26(23)17-10-20(22(28)21(17)27)30-19-5-3-4-18-16(19)12-24-11-14(2)29-18;1-11-26-9-15-16(23)10-28(22(15)27-11)17-6-19(21(30)20(17)29)31-18-5-12(7-24)4-13-2-3-25-8-14(13)18/h2,4,6-8,16,18,20-22,27,30-31H,3,5,9-10H2,1H3;2-4,6,8-9,17,20-22,25,28-29H,5,7,10,12H2,1H3;3-9,14,17,20-22,24,27-28H,10-12H2,1-2H3;4-5,9-10,17,19-21,25,29-30H,2-3,6,8H2,1H3/t16-,18+,20+,21-;17-,20+,21+,22-;14-,17-,20+,21+,22-;17-,19+,20+,21-/m1111/s1
• InChIKey: MOPNVIQDHIJRJM-CKAAWXSRSA-N
• XLogP: 8.83
• TPSA: 397.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.86
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol (CID 159626902) is (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol is Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCCO3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNC[C@@H](C)O3)[C@@H](O)[C@H]1O.Cc1ncc2c(F)cn([C@@H]3C[C@H](Oc4cc(C#N)cc5c4CNCC5)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol?

The InChIKey is MOPNVIQDHIJRJM-CKAAWXSRSA-N. The full InChI is InChI=1S/C23H24F3N3O3.C23H24N4O4.C23H27N3O4.C22H22FN5O3/c1-11-2-6-28-23-12(11)4-7-29(23)16-9-18(21(31)20(16)30)32-17-8-14(22(25)26)19(24)13-3-5-27-10-15(13)17;1-13-2-4-26-23-15(13)3-6-27(23)17-10-20(22(29)21(17)28)31-19-9-14(11-24)8-18-16(19)12-25-5-7-30-18;1-13-6-8-25-23-15(13)7-9-26(23)17-10-20(22(28)21(17)27)30-19-5-3-4-18-16(19)12-24-11-14(2)29-18;1-11-26-9-15-16(23)10-28(22(15)27-11)17-6-19(21(30)20(17)29)31-18-5-12(7-24)4-13-2-3-25-8-14(13)18/h2,4,6-8,16,18,20-22,27,30-31H,3,5,9-10H2,1H3;2-4,6,8-9,17,20-22,25,28-29H,5,7,10,12H2,1H3;3-9,14,17,20-22,24,27-28H,10-12H2,1-2H3;4-5,9-10,17,19-21,25,29-30H,2-3,6,8H2,1H3/t16-,18+,20+,21-;17-,20+,21+,22-;14-,17-,20+,21+,22-;17-,19+,20+,21-/m1111/s1.

What are the key properties of (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol?

(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 1700.86 g/mol, XLogP of 8.83, 13 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 159626902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).