cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

C112H119Br2F4IN16O15 — CID 158292331

About cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile

cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile (PubChem CID 158292331) has the molecular formula C112H119Br2F4IN16O15 and a molecular weight of 2291.98 g/mol. Its IUPAC name is cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• PubChem CID: 158292331
• Molecular Formula: C112H119Br2F4IN16O15
• Molecular Weight: 2291.98 g/mol
• Exact Mass: 2288.64
• IUPAC Name: cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
• SMILES: Cc1ccnc2c1ccn2C1CC(Oc2cc(Br)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(Br)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(I)c3c2CCCC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H24F3N3O3.C23H24N4O3.C22H23BrFN3O3.C22H24BrN3O3.C22H24IN3O3/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;1-13-2-6-26-23-16(13)4-7-27(23)18-10-20(22(29)21(18)28)30-19-9-14(11-24)8-15-3-5-25-12-17(15)19;1-11-2-6-26-22-12(11)4-7-27(22)16-9-18(21(29)20(16)28)30-17-8-15(23)19(24)13-3-5-25-10-14(13)17;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;1-12-13-8-9-26(22(13)25-11-24-12)17-10-19(21(28)20(17)27)29-18-7-6-16(23)14-4-2-3-5-15(14)18/h2,4,6-9,17,19-21,27,30-31H,3,5,10-11H2,1H3;2,4,6-9,18,20-22,25,28-29H,3,5,10,12H2,1H3;2,4,6-8,16,18,20-21,25,28-29H,3,5,9-10H2,1H3;2,4,6-9,17,19-21,24,27-28H,3,5,10-11H2,1H3;6-9,11,17,19-21,27-28H,2-5,10H2,1H3/t17?,19?,20-,21+;18?,20?,21-,22+;16?,18?,20-,21+;2*17?,19?,20-,21+/m00000/s1
• InChIKey: GLMUXWTVUNIQND-HBSRWUTESA-N
• XLogP: 14.31
• TPSA: 422.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2291.98
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The IUPAC name of cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile (CID 158292331) is cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The canonical SMILES for cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile is Cc1ccnc2c1ccn2C1CC(Oc2cc(Br)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(Br)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2C1CC(Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(I)c3c2CCCC3)[C@@H](O)[C@H]1O.

What is the InChIKey of cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

The InChIKey is GLMUXWTVUNIQND-HBSRWUTESA-N. The full InChI is InChI=1S/C23H24F3N3O3.C23H24N4O3.C22H23BrFN3O3.C22H24BrN3O3.C22H24IN3O3/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;1-13-2-6-26-23-16(13)4-7-27(23)18-10-20(22(29)21(18)28)30-19-9-14(11-24)8-15-3-5-25-12-17(15)19;1-11-2-6-26-22-12(11)4-7-27(22)16-9-18(21(29)20(16)28)30-17-8-15(23)19(24)13-3-5-25-10-14(13)17;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;1-12-13-8-9-26(22(13)25-11-24-12)17-10-19(21(28)20(17)27)29-18-7-6-16(23)14-4-2-3-5-15(14)18/h2,4,6-9,17,19-21,27,30-31H,3,5,10-11H2,1H3;2,4,6-9,18,20-22,25,28-29H,3,5,10,12H2,1H3;2,4,6-8,16,18,20-21,25,28-29H,3,5,9-10H2,1H3;2,4,6-9,17,19-21,24,27-28H,3,5,10-11H2,1H3;6-9,11,17,19-21,27-28H,2-5,10H2,1H3/t17?,19?,20-,21+;18?,20?,21-,22+;16?,18?,20-,21+;2*17?,19?,20-,21+/m00000/s1.

What are the key properties of cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile?

cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile has a molecular weight of 2291.98 g/mol, XLogP of 14.31, 15 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-3-[(6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(6-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(4-iodo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;8-[(2S,3S)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile is sourced from PubChem (CID 158292331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).