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

C17H16F3N3O5S — CID 66770806

IUPAC(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H16F3N3O5S/c18-17(19,20)10-3-1-2-4-12(10)29(27,28)9-5-11(14(24)25)23(7-9)13-6-16(13,8-21)15(22)26/h1-4,9,11,13H,5-7H2,(H2,22,26)(H,24,25)/t9-,11-,13?,16?/m0/s1
InChIKeyAZPWLLLOLXBNAA-WMGGKYCKSA-N
MW431.39 g/mol
LogP0.77
Rot. Bonds5

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

(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770806) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66770806
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H16F3N3O5S/c18-17(19,20)10-3-1-2-4-12(10)29(27,28)9-5-11(14(24)25)23(7-9)13-6-16(13,8-21)15(22)26/h1-4,9,11,13H,5-7H2,(H2,22,26)(H,24,25)/t9-,11-,13?,16?/m0/s1
InChIKeyAZPWLLLOLXBNAA-WMGGKYCKSA-N
XLogP0.77
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770806) is (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#CC1(C(N)=O)CC1N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is AZPWLLLOLXBNAA-WMGGKYCKSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c18-17(19,20)10-3-1-2-4-12(10)29(27,28)9-5-11(14(24)25)23(7-9)13-6-16(13,8-21)15(22)26/h1-4,9,11,13H,5-7H2,(H2,22,26)(H,24,25)/t9-,11-,13?,16?/m0/s1.
What are the key properties of (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 431.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).