3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C26H18F3N3O — CID 11604718

IUPAC3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2ncn1Cc1ccccc1
InChIInChI=1S/C26H18F3N3O/c27-26(28,29)20-12-7-13-21(14-20)32-23(19-10-5-2-6-11-19)15-22-24(32)30-17-31(25(22)33)16-18-8-3-1-4-9-18/h1-15,17H,16H2
InChIKeyGQUFZMYIDLFPBJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.92
Rot. Bonds4

About 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 11604718) has the molecular formula C26H18F3N3O and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID11604718
Molecular FormulaC26H18F3N3O
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2ncn1Cc1ccccc1
InChIInChI=1S/C26H18F3N3O/c27-26(28,29)20-12-7-13-21(14-20)32-23(19-10-5-2-6-11-19)15-22-24(32)30-17-31(25(22)33)16-18-8-3-1-4-9-18/h1-15,17H,16H2
InChIKeyGQUFZMYIDLFPBJ-UHFFFAOYSA-N
XLogP5.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one 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 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 11604718) is 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GQUFZMYIDLFPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O/c27-26(28,29)20-12-7-13-21(14-20)32-23(19-10-5-2-6-11-19)15-22-24(32)30-17-31(25(22)33)16-18-8-3-1-4-9-18/h1-15,17H,16H2.
What are the key properties of 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 445.44 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).