2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid

C15H20F2N2O3 — CID 139579691

IUPAC2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C15H20F2N2O3/c1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyXYNYBKOIPCIBOG-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.97
Rot. Bonds6

About 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid

2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid (PubChem CID 139579691) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
PubChem CID139579691
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C15H20F2N2O3/c1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyXYNYBKOIPCIBOG-UHFFFAOYSA-N
XLogP1.97
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(6-oxo-1H-pyridin-3-yl)ethyl]amino]pentanoic acid
CID 57970472
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(1-methyl-6-oxo-3-pyridinyl)ethyl]amino]pentanoic acid
CID 57970531
(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid
CID 70977162
2-[5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579648
Ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579717
Ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579749
2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579807
2-[5-[(3-Fluoropyrrolidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579809
2-[3-(Difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579828
2-[5-[(3-Fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579845
Ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579936
2-[5-[2-(Dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)pyridin-1-yl]-4-methylpentanoic acid
CID 139579943

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid (CID 139579691) is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O.
What is the InChIKey of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The InChIKey is XYNYBKOIPCIBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid has a molecular weight of 314.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 139579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).