(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C16H17F3N4O4S — CID 127039717

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)10-3-5-12(6-4-10)28(26,27)23-7-1-2-13(23)15(25)22-11(9-20)8-14(21)24/h3-6,11,13H,1-2,7-8H2,(H2,21,24)(H,22,25)/t11-,13-/m0/s1
InChIKeyGHCDZSDNFWSAPI-AAEUAGOBSA-N
MW418.40 g/mol
LogP0.74
Rot. Bonds6

About (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127039717) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127039717
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)10-3-5-12(6-4-10)28(26,27)23-7-1-2-13(23)15(25)22-11(9-20)8-14(21)24/h3-6,11,13H,1-2,7-8H2,(H2,21,24)(H,22,25)/t11-,13-/m0/s1
InChIKeyGHCDZSDNFWSAPI-AAEUAGOBSA-N
XLogP0.74
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127039717) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GHCDZSDNFWSAPI-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c17-16(18,19)10-3-5-12(6-4-10)28(26,27)23-7-1-2-13(23)15(25)22-11(9-20)8-14(21)24/h3-6,11,13H,1-2,7-8H2,(H2,21,24)(H,22,25)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 418.40 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127039717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).