(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C122H130F14N22O22 — CID 158490894

IUPAC(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESC=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@H](O)[C@]1(C)O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](C)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)ccn2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cncc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C21H22F3N3O3.C21H20F3N3O3.4C20H22F2N4O4/c2*1-10(12-6-13(18(23)24)8-14(22)7-12)17-21(3,29)16(28)20(30-17)27-5-4-15-11(2)25-9-26-19(15)27;2*1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)11-4-6-23-13(8-11)15(21)22;1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)13-8-11(15(21)22)4-6-23-13;1-10-13-4-5-26(16(13)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)12-6-11(15(21)22)7-23-8-12/h4-10,16-18,20,28-29H,1-3H3;4-9,16-18,20,28-29H,1H2,2-3H3;4*4-9,14-15,17-18,27-29H,1-3H3/t10-,16+,17-,20-,21+;16-,17+,20+,21-;14-,17+,18+,19+,20-;14-,17+,18+,19-,20-;2*14-,17+,18+,19+,20-/m100000/s1
InChIKeyHIRJOCCRSQFORE-OHCSPXOSSA-N
MW2522.49 g/mol
LogP15.13
Rot. Bonds24

About (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 158490894) has the molecular formula C122H130F14N22O22 and a molecular weight of 2522.49 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID158490894
Molecular FormulaC122H130F14N22O22
Molecular Weight2522.49 g/mol
Exact Mass2520.95
IUPAC Name(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESC=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@H](O)[C@]1(C)O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](C)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)ccn2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cncc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C21H22F3N3O3.C21H20F3N3O3.4C20H22F2N4O4/c2*1-10(12-6-13(18(23)24)8-14(22)7-12)17-21(3,29)16(28)20(30-17)27-5-4-15-11(2)25-9-26-19(15)27;2*1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)11-4-6-23-13(8-11)15(21)22;1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)13-8-11(15(21)22)4-6-23-13;1-10-13-4-5-26(16(13)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)12-6-11(15(21)22)7-23-8-12/h4-10,16-18,20,28-29H,1-3H3;4-9,16-18,20,28-29H,1H2,2-3H3;4*4-9,14-15,17-18,27-29H,1-3H3/t10-,16+,17-,20-,21+;16-,17+,20+,21-;14-,17+,18+,19+,20-;14-,17+,18+,19-,20-;2*14-,17+,18+,19+,20-/m100000/s1
InChIKeyHIRJOCCRSQFORE-OHCSPXOSSA-N
XLogP15.13
TPSA614.88 Ų
H-Bond Donors16
H-Bond Acceptors44
Rotatable Bonds24
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002522.49
LogP ≤ 515.13
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1044

Analyze (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 158490894) is (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is C=C(c1cc(F)cc(C(F)F)c1)[C@H]1O[C@@H](n2ccc3c(C)ncnc32)[C@H](O)[C@]1(C)O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](C)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cc(C(F)F)ccn2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccnc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2cncc(C(F)F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is HIRJOCCRSQFORE-OHCSPXOSSA-N. The full InChI is InChI=1S/C21H22F3N3O3.C21H20F3N3O3.4C20H22F2N4O4/c2*1-10(12-6-13(18(23)24)8-14(22)7-12)17-21(3,29)16(28)20(30-17)27-5-4-15-11(2)25-9-26-19(15)27;2*1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)11-4-6-23-13(8-11)15(21)22;1-10-12-5-7-26(16(12)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)13-8-11(15(21)22)4-6-23-13;1-10-13-4-5-26(16(13)25-9-24-10)17-14(27)20(3,29)18(30-17)19(2,28)12-6-11(15(21)22)7-23-8-12/h4-10,16-18,20,28-29H,1-3H3;4-9,16-18,20,28-29H,1H2,2-3H3;4*4-9,14-15,17-18,27-29H,1-3H3/t10-,16+,17-,20-,21+;16-,17+,20+,21-;14-,17+,18+,19+,20-;14-,17+,18+,19-,20-;2*14-,17+,18+,19+,20-/m100000/s1.
What are the key properties of (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 2522.49 g/mol, XLogP of 15.13, 24 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[3-(difluoromethyl)-5-fluorophenyl]ethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1S)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[2-(difluoromethyl)-4-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[4-(difluoromethyl)-2-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-[5-(difluoromethyl)-3-pyridinyl]-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 158490894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).