[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate

C21H16F6N6O5S2 — CID 87314339

IUPAC[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4nc(C)c(S(N)(=O)=O)s4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C21H16F6N6O5S2/c1-3-37-13-6-10(4-5-11(13)20(22,23)24)12-7-15(21(25,26)27)33-16(31-12)14(8-29-33)38-19(34)32-18-30-9(2)17(39-18)40(28,35)36/h4-8H,3H2,1-2H3,(H2,28,35,36)(H,30,32,34)
InChIKeyALYLBENSLJGLJI-UHFFFAOYSA-N
MW610.52 g/mol
LogP4.86
Rot. Bonds6

About [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate

[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate (PubChem CID 87314339) has the molecular formula C21H16F6N6O5S2 and a molecular weight of 610.52 g/mol. Its IUPAC name is [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Name[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate
PubChem CID87314339
Molecular FormulaC21H16F6N6O5S2
Molecular Weight610.52 g/mol
Exact Mass610.05
IUPAC Name[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4nc(C)c(S(N)(=O)=O)s4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C21H16F6N6O5S2/c1-3-37-13-6-10(4-5-11(13)20(22,23)24)12-7-15(21(25,26)27)33-16(31-12)14(8-29-33)38-19(34)32-18-30-9(2)17(39-18)40(28,35)36/h4-8H,3H2,1-2H3,(H2,28,35,36)(H,30,32,34)
InChIKeyALYLBENSLJGLJI-UHFFFAOYSA-N
XLogP4.86
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate 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-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate (CID 87314339) is [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate is CCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4nc(C)c(S(N)(=O)=O)s4)c3n2)ccc1C(F)(F)F.
What is the InChIKey of [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is ALYLBENSLJGLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O5S2/c1-3-37-13-6-10(4-5-11(13)20(22,23)24)12-7-15(21(25,26)27)33-16(31-12)14(8-29-33)38-19(34)32-18-30-9(2)17(39-18)40(28,35)36/h4-8H,3H2,1-2H3,(H2,28,35,36)(H,30,32,34).
What are the key properties of [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate?
[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 610.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 87314339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).