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

C19H17F4N3O4 — CID 139519000

IUPAC(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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@@H](O)[C@H]1O
InChIInChI=1S/C19H17F4N3O4/c1-8-10-4-5-26(17(10)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-2-3-12(20)11(6-9)19(21,22)23/h2-7,13-16,18,27-29H,1H3/t13?,14-,15+,16+,18+/m0/s1
InChIKeyDFIRQALITBYWLG-KAFHFREQSA-N
MW427.35 g/mol
LogP2.25
Rot. Bonds3

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

(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139519000) has the molecular formula C19H17F4N3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139519000
Molecular FormulaC19H17F4N3O4
Molecular Weight427.35 g/mol
Exact Mass427.12
IUPAC Name(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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@@H](O)[C@H]1O
InChIInChI=1S/C19H17F4N3O4/c1-8-10-4-5-26(17(10)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-2-3-12(20)11(6-9)19(21,22)23/h2-7,13-16,18,27-29H,1H3/t13?,14-,15+,16+,18+/m0/s1
InChIKeyDFIRQALITBYWLG-KAFHFREQSA-N
XLogP2.25
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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]-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]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139519000) is (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-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]-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]-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@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is DFIRQALITBYWLG-KAFHFREQSA-N. The full InChI is InChI=1S/C19H17F4N3O4/c1-8-10-4-5-26(17(10)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-2-3-12(20)11(6-9)19(21,22)23/h2-7,13-16,18,27-29H,1H3/t13?,14-,15+,16+,18+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 427.35 g/mol, XLogP of 2.25, 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]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139519000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).