(2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride

C24H21ClF3N5O5S — CID 66770741

About (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 66770741) has the molecular formula C24H21ClF3N5O5S and a molecular weight of 583.98 g/mol. Its IUPAC name is (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride
• PubChem CID: 66770741
• Molecular Formula: C24H21ClF3N5O5S
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.09
• IUPAC Name: (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(-n3cnc4ccccc43)cc2C(F)(F)F)C[C@H]1C(=O)O
• InChI: InChI=1S/C24H20F3N5O5S.ClH/c25-24(26,27)15-7-13(32-12-30-16-3-1-2-4-17(16)32)5-6-19(15)38(36,37)14-8-18(21(33)34)31(10-14)20-9-23(20,11-28)22(29)35;/h1-7,12,14,18,20H,8-10H2,(H2,29,35)(H,33,34);1H/t14-,18+,20?,23?;/m1./s1
• InChIKey: ZQIBEGKZCXYADW-MXVTZFSKSA-N
• XLogP: 2.53
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride?

The IUPAC name of (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride (CID 66770741) is (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(-n3cnc4ccccc43)cc2C(F)(F)F)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride?

The InChIKey is ZQIBEGKZCXYADW-MXVTZFSKSA-N. The full InChI is InChI=1S/C24H20F3N5O5S.ClH/c25-24(26,27)15-7-13(32-12-30-16-3-1-2-4-17(16)32)5-6-19(15)38(36,37)14-8-18(21(33)34)31(10-14)20-9-23(20,11-28)22(29)35;/h1-7,12,14,18,20H,8-10H2,(H2,29,35)(H,33,34);1H/t14-,18+,20?,23?;/m1./s1.

What are the key properties of (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride?

(2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 583.98 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[4-(benzimidazol-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 66770741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).