(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C88H98Cl2F3N14O12+ — CID 157231479

About (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 157231479) has the molecular formula C88H98Cl2F3N14O12+ and a molecular weight of 1671.74 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• PubChem CID: 157231479
• Molecular Formula: C88H98Cl2F3N14O12+
• Molecular Weight: 1671.74 g/mol
• Exact Mass: 1669.68
• IUPAC Name: (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• SMILES: CCc1cc2c(c(O[C@H]3C[C@@H](n4cc(F)c5c(C)ncnc54)[C@H](O)[C@@H]3O)c1)CCCC2.C[n+]1ccnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(Cl)c3c2CCCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(Cl)cc3c2CNCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cccc3c2CNCC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H28FN3O3.C22H25ClN3O3.C21H22ClFN4O3.C21H23FN4O3/c1-3-14-8-15-6-4-5-7-16(15)19(9-14)31-20-10-18(22(29)23(20)30)28-11-17(25)21-13(2)26-12-27-24(21)28;1-25-11-9-24-22-16(25)8-10-26(22)17-12-19(21(28)20(17)27)29-18-7-6-15(23)13-4-2-3-5-14(13)18;22-11-5-10-1-3-25-8-12(10)16(6-11)30-17-7-15(19(28)20(17)29)27-9-13(23)18-14(24)2-4-26-21(18)27;22-13-10-26(21-18(13)14(23)5-7-25-21)15-8-17(20(28)19(15)27)29-16-3-1-2-11-4-6-24-9-12(11)16/h8-9,11-12,18,20,22-23,29-30H,3-7,10H2,1-2H3;6-11,17,19-21,27-28H,2-5,12H2,1H3;2,4-6,9,15,17,19-20,25,28-29H,1,3,7-8H2,(H2,24,26);1-3,5,7,10,15,17,19-20,24,27-28H,4,6,8-9H2,(H2,23,25)/q;+1;;/t18-,20+,22+,23-;17-,19+,20+,21-;2*15-,17+,19+,20-/m1111/s1
• InChIKey: NNIKYNUENORLOF-YOSBFZGASA-N
• XLogP: 9.63
• TPSA: 362.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.74
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 157231479) is (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is CCc1cc2c(c(O[C@H]3C[C@@H](n4cc(F)c5c(C)ncnc54)[C@H](O)[C@@H]3O)c1)CCCC2.C[n+]1ccnc2c1ccn2[C@@H]1C[C@H](Oc2ccc(Cl)c3c2CCCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cc(Cl)cc3c2CNCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2[C@@H]1C[C@H](Oc2cccc3c2CNCC3)[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-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The InChIKey is NNIKYNUENORLOF-YOSBFZGASA-N. The full InChI is InChI=1S/C24H28FN3O3.C22H25ClN3O3.C21H22ClFN4O3.C21H23FN4O3/c1-3-14-8-15-6-4-5-7-16(15)19(9-14)31-20-10-18(22(29)23(20)30)28-11-17(25)21-13(2)26-12-27-24(21)28;1-25-11-9-24-22-16(25)8-10-26(22)17-12-19(21(28)20(17)27)29-18-7-6-15(23)13-4-2-3-5-14(13)18;22-11-5-10-1-3-25-8-12(10)16(6-11)30-17-7-15(19(28)20(17)29)27-9-13(23)18-14(24)2-4-26-21(18)27;22-13-10-26(21-18(13)14(23)5-7-25-21)15-8-17(20(28)19(15)27)29-16-3-1-2-11-4-6-24-9-12(11)16/h8-9,11-12,18,20,22-23,29-30H,3-7,10H2,1-2H3;6-11,17,19-21,27-28H,2-5,12H2,1H3;2,4-6,9,15,17,19-20,25,28-29H,1,3,7-8H2,(H2,24,26);1-3,5,7,10,15,17,19-20,24,27-28H,4,6,8-9H2,(H2,23,25)/q;+1;;/t18-,20+,22+,23-;17-,19+,20+,21-;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-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 1671.74 g/mol, XLogP of 9.63, 13 rotatable bonds, 12 hydrogen bond donors, and 25 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-chloro-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-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(1-methylpyrrolo[2,3-b]pyrazin-1-ium-5-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(3-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 157231479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).