3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine

C20H13F4N3O2S — CID 10160106

IUPAC3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
SMILESCS(=O)(=O)c1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIInChI=1S/C20H13F4N3O2S/c1-30(28,29)17-5-3-2-4-13(17)14-10-12(6-7-15(14)21)16-11-25-19-26-18(20(22,23)24)8-9-27(16)19/h2-11H,1H3
InChIKeyNWFGWQZYKWMMDF-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.62
Rot. Bonds3

About 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine

3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine (PubChem CID 10160106) has the molecular formula C20H13F4N3O2S and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
PubChem CID10160106
Molecular FormulaC20H13F4N3O2S
Molecular Weight435.40 g/mol
Exact Mass435.07
IUPAC Name3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
SMILESCS(=O)(=O)c1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIInChI=1S/C20H13F4N3O2S/c1-30(28,29)17-5-3-2-4-13(17)14-10-12(6-7-15(14)21)16-11-25-19-26-18(20(22,23)24)8-9-27(16)19/h2-11H,1H3
InChIKeyNWFGWQZYKWMMDF-UHFFFAOYSA-N
XLogP4.62
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine (CID 10160106) is 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine is CS(=O)(=O)c1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The InChIKey is NWFGWQZYKWMMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O2S/c1-30(28,29)17-5-3-2-4-13(17)14-10-12(6-7-15(14)21)16-11-25-19-26-18(20(22,23)24)8-9-27(16)19/h2-11H,1H3.
What are the key properties of 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine has a molecular weight of 435.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 10160106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).