4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

C15H8F3N3 — CID 25268052

IUPAC4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1ccccc1C#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C15H8F3N3/c16-15(17,18)12-4-2-1-3-10(12)5-6-13-11-7-8-19-14(11)21-9-20-13/h1-4,7-9H,(H,19,20,21)
InChIKeyRFYJFDZYNKKFIM-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.38
Rot. Bonds

About 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine

4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 25268052) has the molecular formula C15H8F3N3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID25268052
Molecular FormulaC15H8F3N3
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1ccccc1C#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C15H8F3N3/c16-15(17,18)12-4-2-1-3-10(12)5-6-13-11-7-8-19-14(11)21-9-20-13/h1-4,7-9H,(H,19,20,21)
InChIKeyRFYJFDZYNKKFIM-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 25268052) is 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is FC(F)(F)c1ccccc1C#Cc1ncnc2[nH]ccc12.
What is the InChIKey of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is RFYJFDZYNKKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3/c16-15(17,18)12-4-2-1-3-10(12)5-6-13-11-7-8-19-14(11)21-9-20-13/h1-4,7-9H,(H,19,20,21).
What are the key properties of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 287.24 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 25268052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).