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

C22H28FN5O6 — CID 44607037

IUPAC(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNCCN1CCN(CCc2ccccc2F)C1=O.O=C(O)C(=O)O
InChIInChI=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
InChIKeyQSSKEOZXMMODCF-LMOVPXPDSA-N
MW477.49 g/mol
LogP0.37
Rot. Bonds8

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 CID44607037
Molecular FormulaC22H28FN5O6
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;oxalic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNCCN1CCN(CCc2ccccc2F)C1=O.O=C(O)C(=O)O
InChIInChI=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
InChIKeyQSSKEOZXMMODCF-LMOVPXPDSA-N
XLogP0.37
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[2-[3-[2-(2-fluorophenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44606354
oxalic acid;1-[2-[2-(2-oxo-3-propan-2-ylimidazolidin-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 56670496
1-[2-[2-[2-oxo-3-(2-phenylethyl)imidazol-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 174718999
(2S)-1-[2-[2-[3-(1,3-benzodioxol-5-ylmethyl)-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 25265566
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
(2S)-1-[2-[2-(4-chloroindol-1-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763237
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484

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).