(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile

C17H16N4O — CID 159127690

IUPAC(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CC(=O)c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C17H16N4O/c18-12-21-7-6-13(11-21)8-16(22)17-19-9-15(10-20-17)14-4-2-1-3-5-14/h1-5,9-10,13H,6-8,11H2/t13-/m0/s1
InChIKeyQLHCDPXEQGYVHP-ZDUSSCGKSA-N
MW292.34 g/mol
LogP2.52
Rot. Bonds4

About (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile

(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile (PubChem CID 159127690) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
PubChem CID159127690
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CC(=O)c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C17H16N4O/c18-12-21-7-6-13(11-21)8-16(22)17-19-9-15(10-20-17)14-4-2-1-3-5-14/h1-5,9-10,13H,6-8,11H2/t13-/m0/s1
InChIKeyQLHCDPXEQGYVHP-ZDUSSCGKSA-N
XLogP2.52
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 158677033
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
2-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-N-(6-phenyl-2-pyridinyl)acetamide
CID 130356697
(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 130345313
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129247026
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
5-[(1-cyanopyrrolidin-3-yl)methyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 146879106
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile (CID 159127690) is (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](CC(=O)c2ncc(-c3ccccc3)cn2)C1.
What is the InChIKey of (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile?
The InChIKey is QLHCDPXEQGYVHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O/c18-12-21-7-6-13(11-21)8-16(22)17-19-9-15(10-20-17)14-4-2-1-3-5-14/h1-5,9-10,13H,6-8,11H2/t13-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile?
(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 159127690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).