(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C22H19F3N4O6S — CID 66770604

About (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770604) has the molecular formula C22H19F3N4O6S and a molecular weight of 524.48 g/mol. Its IUPAC name is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 66770604
• Molecular Formula: C22H19F3N4O6S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.10
• IUPAC Name: (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(-n3ccccc3=O)cc2C(F)(F)F)C[C@H]1C(=O)O
• InChI: InChI=1S/C22H19F3N4O6S/c23-22(24,25)14-7-12(28-6-2-1-3-18(28)30)4-5-16(14)36(34,35)13-8-15(19(31)32)29(10-13)17-9-21(17,11-26)20(27)33/h1-7,13,15,17H,8-10H2,(H2,27,33)(H,31,32)/t13-,15+,17?,21?/m1/s1
• InChIKey: AAEMBILWRACONW-YUTNUCEGSA-N
• XLogP: 0.93
• TPSA: 163.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770604) is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(-n3ccccc3=O)cc2C(F)(F)F)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is AAEMBILWRACONW-YUTNUCEGSA-N. The full InChI is InChI=1S/C22H19F3N4O6S/c23-22(24,25)14-7-12(28-6-2-1-3-18(28)30)4-5-16(14)36(34,35)13-8-15(19(31)32)29(10-13)17-9-21(17,11-26)20(27)33/h1-7,13,15,17H,8-10H2,(H2,27,33)(H,31,32)/t13-,15+,17?,21?/m1/s1.

What are the key properties of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 524.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(2-oxo-1-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).