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

C19H17F4N3O4 — CID 122496934

IUPAC(3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1OC([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17F4N3O4/c1-8-12-2-3-26(17(12)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-4-10(19(21,22)23)6-11(20)5-9/h2-7,13-16,18,27-29H,1H3/t13-,14+,15-,16?,18-/m1/s1
InChIKeyXREICMJCVZYTAR-IMKSVAAKSA-N
MW427.35 g/mol
LogP2.25
Rot. Bonds3

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

(3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496934) has the molecular formula C19H17F4N3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496934
Molecular FormulaC19H17F4N3O4
Molecular Weight427.35 g/mol
Exact Mass427.12
IUPAC Name(3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1OC([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17F4N3O4/c1-8-12-2-3-26(17(12)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-4-10(19(21,22)23)6-11(20)5-9/h2-7,13-16,18,27-29H,1H3/t13-,14+,15-,16?,18-/m1/s1
InChIKeyXREICMJCVZYTAR-IMKSVAAKSA-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 (3S,4R,5R)-2-[(R)-[3-fluoro-5-(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 (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496934) is (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1OC([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is XREICMJCVZYTAR-IMKSVAAKSA-N. The full InChI is InChI=1S/C19H17F4N3O4/c1-8-12-2-3-26(17(12)25-7-24-8)18-15(29)14(28)16(30-18)13(27)9-4-10(19(21,22)23)6-11(20)5-9/h2-7,13-16,18,27-29H,1H3/t13-,14+,15-,16?,18-/m1/s1.
What are the key properties of (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(3S,4R,5R)-2-[(R)-[3-fluoro-5-(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 (3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).