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

C32H44F4N4O6 — CID 175781100

IUPAC2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C17H24F2N2O3.C15H20F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20;1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3;3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeySEZXTSHWOVLKOH-UHFFFAOYSA-N
MW656.72 g/mol
LogP4.42
Rot. Bonds13

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

2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 175781100) has the molecular formula C32H44F4N4O6 and a molecular weight of 656.72 g/mol. Its IUPAC name is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Name2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID175781100
Molecular FormulaC32H44F4N4O6
Molecular Weight656.72 g/mol
Exact Mass656.32
IUPAC Name2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C17H24F2N2O3.C15H20F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20;1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3;3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeySEZXTSHWOVLKOH-UHFFFAOYSA-N
XLogP4.42
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 175781100) is 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CC(C)CC(C(=O)O)n1cc(CN2CC(F)(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)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;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is SEZXTSHWOVLKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3.C15H20F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20;1-10(2)5-12(14(21)22)19-7-11(3-4-13(19)20)6-18-8-15(16,17)9-18/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3;3-4,7,10,12H,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;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 656.72 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 175781100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).