5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

C15H17F2N3O2 — CID 129188677

IUPAC5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
SMILESCC(F)(F)C(C)(C)C(=O)N1OCC[C@H]1c1cncc(C#N)c1
InChIInChI=1S/C15H17F2N3O2/c1-14(2,15(3,16)17)13(21)20-12(4-5-22-20)11-6-10(7-18)8-19-9-11/h6,8-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyAHMDMVQIENKJQT-LBPRGKRZSA-N
MW309.32 g/mol
LogP2.84
Rot. Bonds3

About 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (PubChem CID 129188677) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
PubChem CID129188677
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
SMILESCC(F)(F)C(C)(C)C(=O)N1OCC[C@H]1c1cncc(C#N)c1
InChIInChI=1S/C15H17F2N3O2/c1-14(2,15(3,16)17)13(21)20-12(4-5-22-20)11-6-10(7-18)8-19-9-11/h6,8-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyAHMDMVQIENKJQT-LBPRGKRZSA-N
XLogP2.84
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-cyclopropyl-1-[(3S)-3-(5-fluoro-6-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188678
(2R)-2-cyclopropyl-1-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188702
2-cyclopropyl-1-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188704
3,3-Difluoro-2,2-dimethyl-1-[3-(6-methylpyridin-3-yl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188717
[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-(3-methyloxolan-3-yl)methanone
CID 129188718
(2,2-difluoro-1-methylcyclopropyl)-[(3S)-3-(6-fluoropyridin-3-yl)-1,2-oxazolidin-2-yl]methanone
CID 129188731
[(1S)-2,2-difluoro-1-methylcyclopropyl]-[(3S)-3-(6-fluoropyridin-3-yl)-1,2-oxazolidin-2-yl]methanone
CID 129188733
[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-[(3S)-3-methyloxolan-3-yl]methanone
CID 129188736
2,2-dimethyl-1-[(3S)-3-[6-(trifluoromethyl)pyridin-3-yl]-1,2-oxazolidin-2-yl]propan-1-one
CID 129188761
[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-[(3R)-3-methyloxolan-3-yl]methanone
CID 129188766
3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(6-methylpyridin-3-yl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188767
1-[(3S)-3-(6-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188772

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (CID 129188677) is 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is CC(F)(F)C(C)(C)C(=O)N1OCC[C@H]1c1cncc(C#N)c1.
What is the InChIKey of 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The InChIKey is AHMDMVQIENKJQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-14(2,15(3,16)17)13(21)20-12(4-5-22-20)11-6-10(7-18)8-19-9-11/h6,8-9,12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-(3,3-difluoro-2,2-dimethylbutanoyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 129188677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).