(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C21H23F6N3O5S — CID 86646841

IUPAC(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)O)n(C(C)C)n1
InChIInChI=1S/C21H23F6N3O5S/c1-11(2)30-18(6-12(3)28-30)29-9-14(8-16(29)19(31)32)36(33,34)17-5-4-13(35-10-20(22,23)24)7-15(17)21(25,26)27/h4-7,11,14,16H,8-10H2,1-3H3,(H,31,32)/t14-,16+/m1/s1
InChIKeyYDSHRRMAAGCTLD-ZBFHGGJFSA-N
MW543.49 g/mol
LogP4.24
Rot. Bonds7

About (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 86646841) has the molecular formula C21H23F6N3O5S and a molecular weight of 543.49 g/mol. Its IUPAC name is (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID86646841
Molecular FormulaC21H23F6N3O5S
Molecular Weight543.49 g/mol
Exact Mass543.13
IUPAC Name(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)O)n(C(C)C)n1
InChIInChI=1S/C21H23F6N3O5S/c1-11(2)30-18(6-12(3)28-30)29-9-14(8-16(29)19(31)32)36(33,34)17-5-4-13(35-10-20(22,23)24)7-15(17)21(25,26)27/h4-7,11,14,16H,8-10H2,1-3H3,(H,31,32)/t14-,16+/m1/s1
InChIKeyYDSHRRMAAGCTLD-ZBFHGGJFSA-N
XLogP4.24
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 86646841) is (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)O)n(C(C)C)n1.
What is the InChIKey of (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is YDSHRRMAAGCTLD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23F6N3O5S/c1-11(2)30-18(6-12(3)28-30)29-9-14(8-16(29)19(31)32)36(33,34)17-5-4-13(35-10-20(22,23)24)7-15(17)21(25,26)27/h4-7,11,14,16H,8-10H2,1-3H3,(H,31,32)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 543.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86646841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).