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

C19H17F4N3O4 — CID 139538557

IUPAC2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2cc(F)cc(C(F)(F)F)c2)C(O)C1O
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
InChIKeyXREICMJCVZYTAR-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.25
Rot. Bonds3

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

2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139538557) has the molecular formula C19H17F4N3O4 and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139538557
Molecular FormulaC19H17F4N3O4
Molecular Weight427.35 g/mol
Exact Mass427.12
IUPAC Name2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2C1OC(C(O)c2cc(F)cc(C(F)(F)F)c2)C(O)C1O
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
InChIKeyXREICMJCVZYTAR-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139538557) is 2-[[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 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2C1OC(C(O)c2cc(F)cc(C(F)(F)F)c2)C(O)C1O.
What is the InChIKey of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is XREICMJCVZYTAR-UHFFFAOYSA-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.
What are the key properties of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
2-[[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 2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139538557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).