(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid

C21H23ClF3N3O5S — CID 68502853

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 68502853) has the molecular formula C21H23ClF3N3O5S and a molecular weight of 521.95 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 68502853
• Molecular Formula: C21H23ClF3N3O5S
• Molecular Weight: 521.95 g/mol
• Exact Mass: 521.10
• IUPAC Name: (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)O)n(C2CCC2)n1
• InChI: InChI=1S/C21H23ClF3N3O5S/c1-12-7-19(28(26-12)13-3-2-4-13)27-10-15(9-17(27)20(29)30)34(31,32)18-6-5-14(8-16(18)22)33-11-21(23,24)25/h5-8,13,15,17H,2-4,9-11H2,1H3,(H,29,30)/t15-,17+/m1/s1
• InChIKey: OJBPDBRSLBWLRH-WBVHZDCISA-N
• XLogP: 4.02
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.95
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid (CID 68502853) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)O)n(C2CCC2)n1.

What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is OJBPDBRSLBWLRH-WBVHZDCISA-N. The full InChI is InChI=1S/C21H23ClF3N3O5S/c1-12-7-19(28(26-12)13-3-2-4-13)27-10-15(9-17(27)20(29)30)34(31,32)18-6-5-14(8-16(18)22)33-11-21(23,24)25/h5-8,13,15,17H,2-4,9-11H2,1H3,(H,29,30)/t15-,17+/m1/s1.

What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 521.95 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68502853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).