3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid

C16H12F3N3O4S — CID 142465548

IUPAC3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)ccc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C16H12F3N3O4S/c1-2-27(25,26)12-5-9(15(23)24)3-4-10(12)11-7-22-8-20-13(16(17,18)19)6-14(22)21-11/h3-8H,2H2,1H3,(H,23,24)
InChIKeyXEFNXNIEPQTKEJ-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.91
Rot. Bonds4

About 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid

3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid (PubChem CID 142465548) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid
PubChem CID142465548
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)ccc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C16H12F3N3O4S/c1-2-27(25,26)12-5-9(15(23)24)3-4-10(12)11-7-22-8-20-13(16(17,18)19)6-14(22)21-11/h3-8H,2H2,1H3,(H,23,24)
InChIKeyXEFNXNIEPQTKEJ-UHFFFAOYSA-N
XLogP2.91
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid 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-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid (CID 142465548) is 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid is CCS(=O)(=O)c1cc(C(=O)O)ccc1-c1cn2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid?
The InChIKey is XEFNXNIEPQTKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c1-2-27(25,26)12-5-9(15(23)24)3-4-10(12)11-7-22-8-20-13(16(17,18)19)6-14(22)21-11/h3-8H,2H2,1H3,(H,23,24).
What are the key properties of 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid?
3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid has a molecular weight of 399.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 142465548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).