[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate

C16H12F3N3O2 — CID 175750419

IUPAC[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1-c1ncnc2c1ccn2C
InChIInChI=1S/C16H12F3N3O2/c1-9(23)24-13-7-10(16(17,18)19)3-4-11(13)14-12-5-6-22(2)15(12)21-8-20-14/h3-8H,1-2H3
InChIKeyGEFMCDDJMYJVMX-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.58
Rot. Bonds2

About [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate

[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate (PubChem CID 175750419) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate
PubChem CID175750419
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1-c1ncnc2c1ccn2C
InChIInChI=1S/C16H12F3N3O2/c1-9(23)24-13-7-10(16(17,18)19)3-4-11(13)14-12-5-6-22(2)15(12)21-8-20-14/h3-8H,1-2H3
InChIKeyGEFMCDDJMYJVMX-UHFFFAOYSA-N
XLogP3.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate (CID 175750419) is [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1cc(C(F)(F)F)ccc1-c1ncnc2c1ccn2C.
What is the InChIKey of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate?
The InChIKey is GEFMCDDJMYJVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9(23)24-13-7-10(16(17,18)19)3-4-11(13)14-12-5-6-22(2)15(12)21-8-20-14/h3-8H,1-2H3.
What are the key properties of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate?
[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate has a molecular weight of 335.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 175750419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).