(1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

C89H97ClF4N12O12 — CID 158360252

About (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

(1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (PubChem CID 158360252) has the molecular formula C89H97ClF4N12O12 and a molecular weight of 1638.27 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
• PubChem CID: 158360252
• Molecular Formula: C89H97ClF4N12O12
• Molecular Weight: 1638.27 g/mol
• Exact Mass: 1636.70
• IUPAC Name: (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
• SMILES: Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(Cl)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CCNC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H24F3N3O3.C22H24ClN3O3.C22H24FN3O3.C22H25N3O3/c1-12-2-6-28-22-15(12)4-7-29(22)17-10-19(21(31)20(17)30)32-18-9-14(23(24,25)26)8-13-3-5-27-11-16(13)18;1-12-4-8-25-22-13(12)6-9-26(22)17-10-19(21(28)20(17)27)29-18-3-2-16(23)14-5-7-24-11-15(14)18;1-12-2-6-25-22-15(12)4-7-26(22)17-10-19(21(28)20(17)27)29-18-9-14(23)8-13-3-5-24-11-16(13)18;1-13-5-9-24-22-15(13)7-10-25(22)17-11-19(21(27)20(17)26)28-18-4-2-3-14-12-23-8-6-16(14)18/h2,4,6-9,17,19-21,27,30-31H,3,5,10-11H2,1H3;2-4,6,8-9,17,19-21,24,27-28H,5,7,10-11H2,1H3;2,4,6-9,17,19-21,24,27-28H,3,5,10-11H2,1H3;2-5,7,9-10,17,19-21,23,26-27H,6,8,11-12H2,1H3/t4*17-,19+,20+,21-/m1111/s1
• InChIKey: GTJMCUCLGABEGA-ZLBFPKGCSA-N
• XLogP: 10.23
• TPSA: 318.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.27
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (CID 158360252) is (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cc(F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(Cl)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CCNC3)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The InChIKey is GTJMCUCLGABEGA-ZLBFPKGCSA-N. The full InChI is InChI=1S/C23H24F3N3O3.C22H24ClN3O3.C22H24FN3O3.C22H25N3O3/c1-12-2-6-28-22-15(12)4-7-29(22)17-10-19(21(31)20(17)30)32-18-9-14(23(24,25)26)8-13-3-5-27-11-16(13)18;1-12-4-8-25-22-13(12)6-9-26(22)17-10-19(21(28)20(17)27)29-18-3-2-16(23)14-5-7-24-11-15(14)18;1-12-2-6-25-22-15(12)4-7-26(22)17-10-19(21(28)20(17)27)29-18-9-14(23)8-13-3-5-24-11-16(13)18;1-13-5-9-24-22-15(13)7-10-25(22)17-11-19(21(27)20(17)26)28-18-4-2-3-14-12-23-8-6-16(14)18/h2,4,6-9,17,19-21,27,30-31H,3,5,10-11H2,1H3;2-4,6,8-9,17,19-21,24,27-28H,5,7,10-11H2,1H3;2,4,6-9,17,19-21,24,27-28H,3,5,10-11H2,1H3;2-5,7,9-10,17,19-21,23,26-27H,6,8,11-12H2,1H3/t4*17-,19+,20+,21-/m1111/s1.

What are the key properties of (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

(1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 1638.27 g/mol, XLogP of 10.23, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,5R)-3-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-fluoro-1,2,3,4-tetrahydroisoquinolin-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-5-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 158360252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).