(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol

C103H111F3N14O15 — CID 161412549

About (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol (PubChem CID 161412549) has the molecular formula C103H111F3N14O15 and a molecular weight of 1842.10 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
• PubChem CID: 161412549
• Molecular Formula: C103H111F3N14O15
• Molecular Weight: 1842.10 g/mol
• Exact Mass: 1840.83
• IUPAC Name: (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
• SMILES: Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2c(F)cccc2F)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CN(C)CC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(F)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H27N3O3.C22H25N3O3.C21H23N3O3.C19H18F2N2O3.C18H18FN3O3/c1-14-6-9-24-23-16(14)8-11-26(23)18-12-20(22(28)21(18)27)29-19-5-3-4-15-7-10-25(2)13-17(15)19;1-13-5-9-24-22-15(13)7-10-25(22)17-11-19(21(27)20(17)26)28-18-4-2-3-14-6-8-23-12-16(14)18;1-12-5-7-23-21-14(12)6-8-24(21)16-9-18(20(26)19(16)25)27-17-4-2-3-13-10-22-11-15(13)17;1-10-5-7-22-19-11(10)6-8-23(19)14-9-15(17(25)16(14)24)26-18-12(20)3-2-4-13(18)21;1-10-13-6-7-22(18(13)21-9-20-10)14-8-15(17(24)16(14)23)25-12-4-2-11(19)3-5-12/h3-6,8-9,11,18,20-22,27-28H,7,10,12-13H2,1-2H3;2-5,7,9-10,17,19-21,23,26-27H,6,8,11-12H2,1H3;2-8,16,18-20,22,25-26H,9-11H2,1H3;2-8,14-17,24-25H,9H2,1H3;2-7,9,14-17,23-24H,8H2,1H3/t18-,20+,21+,22-;17-,19+,20+,21-;16-,18+,19+,20-;2*14-,15+,16+,17-/m11111/s1
• InChIKey: VVQXTCDNZQLKQV-IBZMKCTQSA-N
• XLogP: 11.34
• TPSA: 377.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.10
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol (CID 161412549) is (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol is Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2c(F)cccc2F)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CN(C)CC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(F)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol?

The InChIKey is VVQXTCDNZQLKQV-IBZMKCTQSA-N. The full InChI is InChI=1S/C23H27N3O3.C22H25N3O3.C21H23N3O3.C19H18F2N2O3.C18H18FN3O3/c1-14-6-9-24-23-16(14)8-11-26(23)18-12-20(22(28)21(18)27)29-19-5-3-4-15-7-10-25(2)13-17(15)19;1-13-5-9-24-22-15(13)7-10-25(22)17-11-19(21(27)20(17)26)28-18-4-2-3-14-6-8-23-12-16(14)18;1-12-5-7-23-21-14(12)6-8-24(21)16-9-18(20(26)19(16)25)27-17-4-2-3-13-10-22-11-15(13)17;1-10-5-7-22-19-11(10)6-8-23(19)14-9-15(17(25)16(14)24)26-18-12(20)3-2-4-13(18)21;1-10-13-6-7-22(18(13)21-9-20-10)14-8-15(17(24)16(14)23)25-12-4-2-11(19)3-5-12/h3-6,8-9,11,18,20-22,27-28H,7,10,12-13H2,1-2H3;2-5,7,9-10,17,19-21,23,26-27H,6,8,11-12H2,1H3;2-8,16,18-20,22,25-26H,9-11H2,1H3;2-8,14-17,24-25H,9H2,1H3;2-7,9,14-17,23-24H,8H2,1H3/t18-,20+,21+,22-;17-,19+,20+,21-;16-,18+,19+,20-;2*14-,15+,16+,17-/m11111/s1.

What are the key properties of (1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol?

(1S,2S,3S,5R)-3-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol has a molecular weight of 1842.10 g/mol, XLogP of 11.34, 15 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-(2,6-difluorophenoxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(2,3-dihydro-1H-isoindol-4-yloxy)-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-5-(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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol is sourced from PubChem (CID 161412549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).