2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile

C18H17FN4O — CID 128987673

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

About 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile

2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile (PubChem CID 128987673) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
PubChem CID128987673
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESCN1C(=O)C[C@@H](NCc2ccc(C#N)c(F)c2)[C@@H]1c1cccnc1
InChIInChI=1S/C18H17FN4O/c1-23-17(24)8-16(18(23)14-3-2-6-21-11-14)22-10-12-4-5-13(9-20)15(19)7-12/h2-7,11,16,18,22H,8,10H2,1H3/t16-,18+/m1/s1
InChIKeyHDOFGOFFGHPGEE-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-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987639
(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
CID 128976826
5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile
CID 128965295
(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
CID 97158629
(4R,5S)-1-methyl-4-(1H-pyrazol-5-ylmethylamino)-5-pyridin-3-ylpyrrolidin-2-one
CID 167932575
(4R,5S)-1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
CID 128987599
2-(3-hydroxyphenyl)-N-[(2R,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetamide
CID 138013868
(4R,5S)-4-(1H-indol-4-ylmethylamino)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128976829
(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128980637
(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
CID 167938842
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(quinolin-6-ylmethylamino)pyrrolidin-2-one
CID 129003834
2-methyl-N-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]benzenesulfonamide
CID 128977244

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile (CID 128987673) is 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile is CN1C(=O)C[C@@H](NCc2ccc(C#N)c(F)c2)[C@@H]1c1cccnc1.
What is the InChIKey of 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is HDOFGOFFGHPGEE-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-23-17(24)8-16(18(23)14-3-2-6-21-11-14)22-10-12-4-5-13(9-20)15(19)7-12/h2-7,11,16,18,22H,8,10H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile?
2-fluoro-4-[[[(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-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 128987673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).