(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid

C13H17F2NO3 — CID 153352816

IUPAC(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc(C(C)(F)F)cc1=O
InChIInChI=1S/C13H17F2NO3/c1-8(2)6-10(12(18)19)16-5-4-9(7-11(16)17)13(3,14)15/h4-5,7-8,10H,6H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyCQRHXMIHDXFFMS-JTQLQIEISA-N
MW273.28 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid

(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid (PubChem CID 153352816) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
PubChem CID153352816
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc(C(C)(F)F)cc1=O
InChIInChI=1S/C13H17F2NO3/c1-8(2)6-10(12(18)19)16-5-4-9(7-11(16)17)13(3,14)15/h4-5,7-8,10H,6H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyCQRHXMIHDXFFMS-JTQLQIEISA-N
XLogP2.63
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579670
2-[5-[(3,3-Difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579691
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-[3-(difluoromethyl)-2-oxo-5-prop-2-enylpyridin-1-yl]-4-methylpentanoate
CID 139579869
Ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid (CID 153352816) is (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1ccc(C(C)(F)F)cc1=O.
What is the InChIKey of (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
The InChIKey is CQRHXMIHDXFFMS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(2)6-10(12(18)19)16-5-4-9(7-11(16)17)13(3,14)15/h4-5,7-8,10H,6H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid?
(2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,1-difluoroethyl)-2-oxo-1-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 153352816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).