lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide

C32H47F2LiN4O7 — CID 162037650

IUPAClithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O.[Li+].[OH-]
InChIInChI=1S/C17H25FN2O3.C15H21FN2O3.Li.H2O/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19;1-10(2)5-13(15(20)21)18-7-11(3-4-14(18)19)6-17-8-12(16)9-17;;/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3;3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyYWVZUQGKAQHXPE-UHFFFAOYSA-M
MW644.69 g/mol
LogP0.65
Rot. Bonds13

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

lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide (PubChem CID 162037650) has the molecular formula C32H47F2LiN4O7 and a molecular weight of 644.69 g/mol. Its IUPAC name is lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
PubChem CID162037650
Molecular FormulaC32H47F2LiN4O7
Molecular Weight644.69 g/mol
Exact Mass644.36
IUPAC Namelithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
SMILESCC(C)CC(C(=O)O)n1cc(CN2CC(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O.[Li+].[OH-]
InChIInChI=1S/C17H25FN2O3.C15H21FN2O3.Li.H2O/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19;1-10(2)5-13(15(20)21)18-7-11(3-4-14(18)19)6-17-8-12(16)9-17;;/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3;3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,20,21);;1H2/q;;+1;/p-1
InChIKeyYWVZUQGKAQHXPE-UHFFFAOYSA-M
XLogP0.65
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.69
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579845
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
lithium;ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
CID 169430380
ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]pentanoate
CID 146183465
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-6-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 158835118
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146182883
ethane;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156728590
lithium;2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate;hydroxide
CID 159653011
ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579791
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
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
ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
CID 164800915

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide?
The IUPAC name of lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide (CID 162037650) is lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide?
The canonical SMILES for lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide is CC(C)CC(C(=O)O)n1cc(CN2CC(F)C2)ccc1=O.CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide?
The InChIKey is YWVZUQGKAQHXPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25FN2O3.C15H21FN2O3.Li.H2O/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19;1-10(2)5-13(15(20)21)18-7-11(3-4-14(18)19)6-17-8-12(16)9-17;;/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3;3-4,7,10,12-13H,5-6,8-9H2,1-2H3,(H,20,21);;1H2/q;;+1;/p-1.
What are the key properties of lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide?
lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide has a molecular weight of 644.69 g/mol, XLogP of 0.65, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide is sourced from PubChem (CID 162037650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).