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

C17H15FN4O2 — CID 128980637

IUPAC(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](Nc2nc3cc(F)ccc3o2)[C@@H]1c1cccnc1
InChIInChI=1S/C17H15FN4O2/c1-22-15(23)8-13(16(22)10-3-2-6-19-9-10)21-17-20-12-7-11(18)4-5-14(12)24-17/h2-7,9,13,16H,8H2,1H3,(H,20,21)/t13-,16+/m1/s1
InChIKeyXHWILDHEHFDDLF-CJNGLKHVSA-N
MW326.33 g/mol
LogP2.75
Rot. Bonds3

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

(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 128980637) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID128980637
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](Nc2nc3cc(F)ccc3o2)[C@@H]1c1cccnc1
InChIInChI=1S/C17H15FN4O2/c1-22-15(23)8-13(16(22)10-3-2-6-19-9-10)21-17-20-12-7-11(18)4-5-14(12)24-17/h2-7,9,13,16H,8H2,1H3,(H,20,21)/t13-,16+/m1/s1
InChIKeyXHWILDHEHFDDLF-CJNGLKHVSA-N
XLogP2.75
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980664
(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
CID 167938842
2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987639
2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987673
2-(3-hydroxyphenyl)-N-[(2R,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetamide
CID 138013868
(4R,5S)-4-[(8-methoxyquinolin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128980286
(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
(4R,5S)-1-methyl-4-[(1-methylbenzimidazol-5-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
CID 128976826
2-methyl-N-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]benzenesulfonamide
CID 128977244
methyl (3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylate
CID 58291565
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one (CID 128980637) is (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one is CN1C(=O)C[C@@H](Nc2nc3cc(F)ccc3o2)[C@@H]1c1cccnc1.
What is the InChIKey of (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is XHWILDHEHFDDLF-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-22-15(23)8-13(16(22)10-3-2-6-19-9-10)21-17-20-12-7-11(18)4-5-14(12)24-17/h2-7,9,13,16H,8H2,1H3,(H,20,21)/t13-,16+/m1/s1.
What are the key properties of (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
(4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 326.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 128980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).