7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H13Cl2F4N5O3S — CID 87287143

IUPAC7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNS(=O)(=O)c1nn2c(-c3ccc(Cl)cc3F)c(-c3ccccc3Cl)cnc2c1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H13Cl2F4N5O3S/c22-10-5-6-12(15(24)7-10)17-13(11-3-1-2-4-14(11)23)8-29-18-16(19(33)30-9-21(25,26)27)20(31-32(17)18)36(28,34)35/h1-8H,9H2,(H,30,33)(H2,28,34,35)
InChIKeyNNICFBZAAGRFFC-UHFFFAOYSA-N
MW562.33 g/mol
LogP4.45
Rot. Bonds5

About 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 87287143) has the molecular formula C21H13Cl2F4N5O3S and a molecular weight of 562.33 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID87287143
Molecular FormulaC21H13Cl2F4N5O3S
Molecular Weight562.33 g/mol
Exact Mass561.01
IUPAC Name7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNS(=O)(=O)c1nn2c(-c3ccc(Cl)cc3F)c(-c3ccccc3Cl)cnc2c1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H13Cl2F4N5O3S/c22-10-5-6-12(15(24)7-10)17-13(11-3-1-2-4-14(11)23)8-29-18-16(19(33)30-9-21(25,26)27)20(31-32(17)18)36(28,34)35/h1-8H,9H2,(H,30,33)(H2,28,34,35)
InChIKeyNNICFBZAAGRFFC-UHFFFAOYSA-N
XLogP4.45
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 87287143) is 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is NS(=O)(=O)c1nn2c(-c3ccc(Cl)cc3F)c(-c3ccccc3Cl)cnc2c1C(=O)NCC(F)(F)F.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NNICFBZAAGRFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N5O3S/c22-10-5-6-12(15(24)7-10)17-13(11-3-1-2-4-14(11)23)8-29-18-16(19(33)30-9-21(25,26)27)20(31-32(17)18)36(28,34)35/h1-8H,9H2,(H,30,33)(H2,28,34,35).
What are the key properties of 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 562.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-6-(2-chlorophenyl)-2-sulfamoyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 87287143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).