(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H19F4N3O4 — CID 137479825

IUPAC(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H19F4N3O4/c1-9-11-5-6-27(17(11)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-3-4-13(21)12(7-10)20(22,23)24/h3-8,14-16,18,28-30H,1-2H3/t14?,15-,16+,18+,19-/m0/s1
InChIKeyYUOKSWIONSHHRB-FYRXFTQWSA-N
MW441.38 g/mol
LogP2.64
Rot. Bonds3

About (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 137479825) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID137479825
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H19F4N3O4/c1-9-11-5-6-27(17(11)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-3-4-13(21)12(7-10)20(22,23)24/h3-8,14-16,18,28-30H,1-2H3/t14?,15-,16+,18+,19-/m0/s1
InChIKeyYUOKSWIONSHHRB-FYRXFTQWSA-N
XLogP2.64
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 137479825) is (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is YUOKSWIONSHHRB-FYRXFTQWSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-9-11-5-6-27(17(11)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-3-4-13(21)12(7-10)20(22,23)24/h3-8,14-16,18,28-30H,1-2H3/t14?,15-,16+,18+,19-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 441.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 137479825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).