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

C23H17F6N5O5S — CID 87768470

IUPAC[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4cccc(S(N)(=O)=O)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C23H17F6N5O5S/c1-2-38-17-8-12(6-7-15(17)22(24,25)26)16-10-19(23(27,28)29)34-20(33-16)18(11-31-34)39-21(35)32-13-4-3-5-14(9-13)40(30,36)37/h3-11H,2H2,1H3,(H,32,35)(H2,30,36,37)
InChIKeyUSDQBSZEAIGZLH-UHFFFAOYSA-N
MW589.47 g/mol
LogP5.09
Rot. Bonds6

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

[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate (PubChem CID 87768470) has the molecular formula C23H17F6N5O5S and a molecular weight of 589.47 g/mol. Its IUPAC name is [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate.

Molecular Properties

Compound Name[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate
PubChem CID87768470
Molecular FormulaC23H17F6N5O5S
Molecular Weight589.47 g/mol
Exact Mass589.09
IUPAC Name[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate
SMILESCCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4cccc(S(N)(=O)=O)c4)c3n2)ccc1C(F)(F)F
InChIInChI=1S/C23H17F6N5O5S/c1-2-38-17-8-12(6-7-15(17)22(24,25)26)16-10-19(23(27,28)29)34-20(33-16)18(11-31-34)39-21(35)32-13-4-3-5-14(9-13)40(30,36)37/h3-11H,2H2,1H3,(H,32,35)(H2,30,36,37)
InChIKeyUSDQBSZEAIGZLH-UHFFFAOYSA-N
XLogP5.09
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(3-sulfamoylphenyl)carbamate?
The IUPAC name of [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate (CID 87768470) is [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate.
What is the SMILES notation for [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate?
The canonical SMILES for [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate is CCOc1cc(-c2cc(C(F)(F)F)n3ncc(OC(=O)Nc4cccc(S(N)(=O)=O)c4)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-(3-sulfamoylphenyl)carbamate?
The InChIKey is USDQBSZEAIGZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O5S/c1-2-38-17-8-12(6-7-15(17)22(24,25)26)16-10-19(23(27,28)29)34-20(33-16)18(11-31-34)39-21(35)32-13-4-3-5-14(9-13)40(30,36)37/h3-11H,2H2,1H3,(H,32,35)(H2,30,36,37).
What are the key properties of [5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate?
[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate has a molecular weight of 589.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-sulfamoylphenyl)carbamate is sourced from PubChem (CID 87768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).