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

C21H21FN4O4S — CID 127042682

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C21H21FN4O4S/c22-16-4-1-3-15(11-16)14-6-8-18(9-7-14)31(29,30)26-10-2-5-19(26)21(28)25-17(13-23)12-20(24)27/h1,3-4,6-9,11,17,19H,2,5,10,12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyBIMXEGKJGPLWNQ-HKUYNNGSSA-N
MW444.49 g/mol
LogP1.53
Rot. Bonds7

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

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127042682) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127042682
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C21H21FN4O4S/c22-16-4-1-3-15(11-16)14-6-8-18(9-7-14)31(29,30)26-10-2-5-19(26)21(28)25-17(13-23)12-20(24)27/h1,3-4,6-9,11,17,19H,2,5,10,12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyBIMXEGKJGPLWNQ-HKUYNNGSSA-N
XLogP1.53
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.53
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-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127042682) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BIMXEGKJGPLWNQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-16-4-1-3-15(11-16)14-6-8-18(9-7-14)31(29,30)26-10-2-5-19(26)21(28)25-17(13-23)12-20(24)27/h1,3-4,6-9,11,17,19H,2,5,10,12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.53, 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-[4-(3-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127042682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).