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

C21H20F2N4O4S — CID 127039734

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H20F2N4O4S/c22-14-5-3-13(4-6-14)17-8-7-16(11-18(17)23)32(30,31)27-9-1-2-19(27)21(29)26-15(12-24)10-20(25)28/h3-8,11,15,19H,1-2,9-10H2,(H2,25,28)(H,26,29)/t15-,19-/m0/s1
InChIKeyTWFYOSSINRGEGH-KXBFYZLASA-N
MW462.48 g/mol
LogP1.67
Rot. Bonds7

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

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127039734) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127039734
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H20F2N4O4S/c22-14-5-3-13(4-6-14)17-8-7-16(11-18(17)23)32(30,31)27-9-1-2-19(27)21(29)26-15(12-24)10-20(25)28/h3-8,11,15,19H,1-2,9-10H2,(H2,25,28)(H,26,29)/t15-,19-/m0/s1
InChIKeyTWFYOSSINRGEGH-KXBFYZLASA-N
XLogP1.67
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127039734) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is TWFYOSSINRGEGH-KXBFYZLASA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c22-14-5-3-13(4-6-14)17-8-7-16(11-18(17)23)32(30,31)27-9-1-2-19(27)21(29)26-15(12-24)10-20(25)28/h3-8,11,15,19H,1-2,9-10H2,(H2,25,28)(H,26,29)/t15-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 1.67, 7 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-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127039734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).