(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid

C22H28FN5O6 — CID 44607037

About (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid

(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid (PubChem CID 44607037) has the molecular formula C22H28FN5O6 and a molecular weight of 477.49 g/mol. Its IUPAC name is (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
• PubChem CID: 44607037
• Molecular Formula: C22H28FN5O6
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.20
• IUPAC Name: (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
• SMILES: N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(CCc2ccccc2F)C1=O.O=C(O)C(=O)O
• InChI: InChI=1S/C20H26FN5O2.C2H2O4/c21-18-6-2-1-4-16(18)7-10-24-12-13-25(20(24)28)11-8-23-15-19(27)26-9-3-5-17(26)14-22;3-1(4)2(5)6/h1-2,4,6,17,23H,3,5,7-13,15H2;(H,3,4)(H,5,6)/t17-;/m0./s1
• InChIKey: QSSKEOZXMMODCF-LMOVPXPDSA-N
• XLogP: 0.37
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid?

The IUPAC name of (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid (CID 44607037) is (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid.

What is the SMILES notation for (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid?

The canonical SMILES for (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid is N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(CCc2ccccc2F)C1=O.O=C(O)C(=O)O.

What is the InChIKey of (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid?

The InChIKey is QSSKEOZXMMODCF-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H26FN5O2.C2H2O4/c21-18-6-2-1-4-16(18)7-10-24-12-13-25(20(24)28)11-8-23-15-19(27)26-9-3-5-17(26)14-22;3-1(4)2(5)6/h1-2,4,6,17,23H,3,5,7-13,15H2;(H,3,4)(H,5,6)/t17-;/m0./s1.

What are the key properties of (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid?

(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid has a molecular weight of 477.49 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid is sourced from PubChem (CID 44607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).