(2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C99H98F10N18O19 — CID 158745313

About (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 158745313) has the molecular formula C99H98F10N18O19 and a molecular weight of 2033.96 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
• PubChem CID: 158745313
• Molecular Formula: C99H98F10N18O19
• Molecular Weight: 2033.96 g/mol
• Exact Mass: 2032.71
• IUPAC Name: (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
• SMILES: Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccnc(N(C)C)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(F)(F)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)ncn3C(F)F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H20F2N4O4.C20H19F3N2O4.C20H19F2N5O4.C20H24N4O4.C18H16F3N3O3/c1-10-4-6-24-19-12(10)5-7-26(19)20-17(30)16(29)18(31-20)15(28)11-2-3-13-14(8-11)27(9-25-13)21(22)23;1-10-5-7-24-18-13(10)6-8-25(18)19-16(28)15(27)17(29-19)14(26)11-3-2-4-12(9-11)20(21,22)23;1-9-11-4-5-26(18(11)24-7-23-9)19-16(30)15(29)17(31-19)14(28)10-2-3-13-12(6-10)25-8-27(13)20(21)22;1-11-4-7-22-19-13(11)6-9-24(19)20-17(27)16(26)18(28-20)15(25)12-5-8-21-14(10-12)23(2)3;1-9-12-6-7-24(16(12)23-8-22-9)17-14(26)13(25)15(27-17)18(20,21)10-2-4-11(19)5-3-10/h2-9,15-18,20-21,28-30H,1H3;2-9,14-17,19,26-28H,1H3;2-8,14-17,19-20,28-30H,1H3;4-10,15-18,20,25-27H,1-3H3;2-8,13-15,17,25-26H,1H3/t15-,16+,17-,18-,20-;2*14-,15+,16-,17-,19-;15-,16+,17-,18-,20-;13-,14+,15-,17+/m11110/s1
• InChIKey: IMUTWZVJQDZBNV-VJSVVILVSA-N
• XLogP: 10.44
• TPSA: 496.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.96
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 158745313) is (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3ncn(C(F)F)c3c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccnc(N(C)C)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(F)(F)c2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)ncn3C(F)F)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

The InChIKey is IMUTWZVJQDZBNV-VJSVVILVSA-N. The full InChI is InChI=1S/C21H20F2N4O4.C20H19F3N2O4.C20H19F2N5O4.C20H24N4O4.C18H16F3N3O3/c1-10-4-6-24-19-12(10)5-7-26(19)20-17(30)16(29)18(31-20)15(28)11-2-3-13-14(8-11)27(9-25-13)21(22)23;1-10-5-7-24-18-13(10)6-8-25(18)19-16(28)15(27)17(29-19)14(26)11-3-2-4-12(9-11)20(21,22)23;1-9-11-4-5-26(18(11)24-7-23-9)19-16(30)15(29)17(31-19)14(28)10-2-3-13-12(6-10)25-8-27(13)20(21)22;1-11-4-7-22-19-13(11)6-9-24(19)20-17(27)16(26)18(28-20)15(25)12-5-8-21-14(10-12)23(2)3;1-9-12-6-7-24(16(12)23-8-22-9)17-14(26)13(25)15(27-17)18(20,21)10-2-4-11(19)5-3-10/h2-9,15-18,20-21,28-30H,1H3;2-9,14-17,19,26-28H,1H3;2-8,14-17,19-20,28-30H,1H3;4-10,15-18,20,25-27H,1-3H3;2-8,13-15,17,25-26H,1H3/t15-,16+,17-,18-,20-;2*14-,15+,16-,17-,19-;15-,16+,17-,18-,20-;13-,14+,15-,17+/m11110/s1.

What are the key properties of (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?

(2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 2033.96 g/mol, XLogP of 10.44, 18 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 158745313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).