2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile

C18H17FN4O — CID 128987639

IUPAC2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESCN1C(=O)C[C@@H](NCc2ccc(F)c(C#N)c2)[C@@H]1c1cccnc1
InChIInChI=1S/C18H17FN4O/c1-23-17(24)8-16(18(23)13-3-2-6-21-11-13)22-10-12-4-5-15(19)14(7-12)9-20/h2-7,11,16,18,22H,8,10H2,1H3/t16-,18+/m1/s1
InChIKeyJOKUYTSNUNRJJL-AEFFLSMTSA-N
MW324.36 g/mol
LogP2.15
Rot. Bonds4

About 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile

2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile (PubChem CID 128987639) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
PubChem CID128987639
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESCN1C(=O)C[C@@H](NCc2ccc(F)c(C#N)c2)[C@@H]1c1cccnc1
InChIInChI=1S/C18H17FN4O/c1-23-17(24)8-16(18(23)13-3-2-6-21-11-13)22-10-12-4-5-15(19)14(7-12)9-20/h2-7,11,16,18,22H,8,10H2,1H3/t16-,18+/m1/s1
InChIKeyJOKUYTSNUNRJJL-AEFFLSMTSA-N
XLogP2.15
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile (CID 128987639) is 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile is CN1C(=O)C[C@@H](NCc2ccc(F)c(C#N)c2)[C@@H]1c1cccnc1.
What is the InChIKey of 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is JOKUYTSNUNRJJL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-23-17(24)8-16(18(23)13-3-2-6-21-11-13)22-10-12-4-5-15(19)14(7-12)9-20/h2-7,11,16,18,22H,8,10H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 128987639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).