(2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol

C77H75F8N9O17S — CID 159932658

About (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol (PubChem CID 159932658) has the molecular formula C77H75F8N9O17S and a molecular weight of 1582.54 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol
• PubChem CID: 159932658
• Molecular Formula: C77H75F8N9O17S
• Molecular Weight: 1582.54 g/mol
• Exact Mass: 1581.49
• IUPAC Name: (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol
• SMILES: Cc1ccnc2c1ccn2[C@@H]1OC(C(O)c2cc(F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(S(C)(=O)=O)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/2C20H18F4N2O4.C20H22N2O6S.C17H17N3O3/c1-9-2-4-25-18-13(9)3-5-26(18)19-16(29)15(28)17(30-19)14(27)10-6-11(20(22,23)24)8-12(21)7-10;1-9-4-6-25-18-11(9)5-7-26(18)19-16(29)15(28)17(30-19)14(27)10-2-3-13(21)12(8-10)20(22,23)24;1-11-7-9-21-19-14(11)8-10-22(19)20-17(25)16(24)18(28-20)15(23)12-3-5-13(6-4-12)29(2,26)27;1-10-12-7-8-20(16(12)19-9-18-10)17-14(22)13(21)15(23-17)11-5-3-2-4-6-11/h2*2-8,14-17,19,27-29H,1H3;3-10,15-18,20,23-25H,1-2H3;2-9,13-15,17,21-22H,1H3/t14?,15-,16+,17?,19+;14-,15+,16-,17-,19-;15-,16+,17-,18-,20-;13-,14+,15-,17+/m0110/s1
• InChIKey: NZVNOLURDGEZLH-SBSSKMERSA-N
• XLogP: 8.54
• TPSA: 377.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.54
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol (CID 159932658) is (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1OC(C(O)c2cc(F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(S(C)(=O)=O)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol?

The InChIKey is NZVNOLURDGEZLH-SBSSKMERSA-N. The full InChI is InChI=1S/2C20H18F4N2O4.C20H22N2O6S.C17H17N3O3/c1-9-2-4-25-18-13(9)3-5-26(18)19-16(29)15(28)17(30-19)14(27)10-6-11(20(22,23)24)8-12(21)7-10;1-9-4-6-25-18-11(9)5-7-26(18)19-16(29)15(28)17(30-19)14(27)10-2-3-13(21)12(8-10)20(22,23)24;1-11-7-9-21-19-14(11)8-10-22(19)20-17(25)16(24)18(28-20)15(23)12-3-5-13(6-4-12)29(2,26)27;1-10-12-7-8-20(16(12)19-9-18-10)17-14(22)13(21)15(23-17)11-5-3-2-4-6-11/h2*2-8,14-17,19,27-29H,1H3;3-10,15-18,20,23-25H,1-2H3;2-9,13-15,17,21-22H,1H3/t14?,15-,16+,17?,19+;14-,15+,16-,17-,19-;15-,16+,17-,18-,20-;13-,14+,15-,17+/m0110/s1.

What are the key properties of (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol?

(2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol has a molecular weight of 1582.54 g/mol, XLogP of 8.54, 12 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-phenyloxolane-3,4-diol is sourced from PubChem (CID 159932658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).