5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine

C22H15F5N2S — CID 71049777

IUPAC5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine
SMILESCc1ncc(F)c(-c2cc3cccc(-c4cc(F)ccc4C(C)C(F)(F)F)c3s2)n1
InChIInChI=1S/C22H15F5N2S/c1-11(22(25,26)27)15-7-6-14(23)9-17(15)16-5-3-4-13-8-19(30-21(13)16)20-18(24)10-28-12(2)29-20/h3-11H,1-2H3
InChIKeyQSYKRYSAZRWUHA-UHFFFAOYSA-N
MW434.43 g/mol
LogP7.28
Rot. Bonds3

About 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine

5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine (PubChem CID 71049777) has the molecular formula C22H15F5N2S and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine
PubChem CID71049777
Molecular FormulaC22H15F5N2S
Molecular Weight434.43 g/mol
Exact Mass434.09
IUPAC Name5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine
SMILESCc1ncc(F)c(-c2cc3cccc(-c4cc(F)ccc4C(C)C(F)(F)F)c3s2)n1
InChIInChI=1S/C22H15F5N2S/c1-11(22(25,26)27)15-7-6-14(23)9-17(15)16-5-3-4-13-8-19(30-21(13)16)20-18(24)10-28-12(2)29-20/h3-11H,1-2H3
InChIKeyQSYKRYSAZRWUHA-UHFFFAOYSA-N
XLogP7.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine 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 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine?
The IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine (CID 71049777) is 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine.
What is the SMILES notation for 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine?
The canonical SMILES for 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine is Cc1ncc(F)c(-c2cc3cccc(-c4cc(F)ccc4C(C)C(F)(F)F)c3s2)n1.
What is the InChIKey of 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine?
The InChIKey is QSYKRYSAZRWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2S/c1-11(22(25,26)27)15-7-6-14(23)9-17(15)16-5-3-4-13-8-19(30-21(13)16)20-18(24)10-28-12(2)29-20/h3-11H,1-2H3.
What are the key properties of 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine?
5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine has a molecular weight of 434.43 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine is sourced from PubChem (CID 71049777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).