2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid

C16H24F2N2O3 — CID 139579828

IUPAC2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CCN(C)C)cc(C(F)F)c1=O
InChIInChI=1S/C16H24F2N2O3/c1-10(2)7-13(16(22)23)20-9-11(5-6-19(3)4)8-12(14(17)18)15(20)21/h8-10,13-14H,5-7H2,1-4H3,(H,22,23)
InChIKeyIOIGYUDKIJYUCV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.56
Rot. Bonds8

About 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid

2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid (PubChem CID 139579828) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
PubChem CID139579828
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CCN(C)C)cc(C(F)F)c1=O
InChIInChI=1S/C16H24F2N2O3/c1-10(2)7-13(16(22)23)20-9-11(5-6-19(3)4)8-12(14(17)18)15(20)21/h8-10,13-14H,5-7H2,1-4H3,(H,22,23)
InChIKeyIOIGYUDKIJYUCV-UHFFFAOYSA-N
XLogP2.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbutane
CID 156728788
potassium;3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(4-methyl-1-oxopentan-2-yl)pyridin-2-one;2-fluoro-3-methylbuta-1,3-diene
CID 156728692
(3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid;ethyl (3S)-3-[[2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 175781216
2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane
CID 156728526
2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781214
(3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoic acid
CID 159293341
2-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-methyl-2-oxo-1-pyridinyl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-8-methyl-5-oxononanoate
CID 157079717
(3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 160701134
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 157446679
2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 175588053
2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 159489843

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid (CID 139579828) is 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1cc(CCN(C)C)cc(C(F)F)c1=O.
What is the InChIKey of 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The InChIKey is IOIGYUDKIJYUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-10(2)7-13(16(22)23)20-9-11(5-6-19(3)4)8-12(14(17)18)15(20)21/h8-10,13-14H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 139579828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).