5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate

C27H38Br2F2N2O6 — CID 165092609

IUPAC5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3.C9H18O2.C5H3BrFNO/c1-4-19-13(18)11(5-8(2)3)16-7-9(14)6-10(15)12(16)17;1-5-11-9(10)8(4)6-7(2)3;6-3-1-4(7)5(9)8-2-3/h6-8,11H,4-5H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H,(H,8,9)
InChIKeyWYRYDVHXSYSCDY-UHFFFAOYSA-N
MW684.41 g/mol
LogP6.41
Rot. Bonds9

About 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate

5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate (PubChem CID 165092609) has the molecular formula C27H38Br2F2N2O6 and a molecular weight of 684.41 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate.

Molecular Properties

Compound Name5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
PubChem CID165092609
Molecular FormulaC27H38Br2F2N2O6
Molecular Weight684.41 g/mol
Exact Mass682.11
IUPAC Name5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3.C9H18O2.C5H3BrFNO/c1-4-19-13(18)11(5-8(2)3)16-7-9(14)6-10(15)12(16)17;1-5-11-9(10)8(4)6-7(2)3;6-3-1-4(7)5(9)8-2-3/h6-8,11H,4-5H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H,(H,8,9)
InChIKeyWYRYDVHXSYSCDY-UHFFFAOYSA-N
XLogP6.41
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.41
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate
CID 164990713
ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579791
ethane;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156728590
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 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160855737
2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 175087963
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
ethyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
CID 70374324
ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane
CID 164966663
ethyl 6-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylate
CID 131697608
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The IUPAC name of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate (CID 165092609) is 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate.
What is the SMILES notation for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The canonical SMILES for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate is CCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
The InChIKey is WYRYDVHXSYSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3.C9H18O2.C5H3BrFNO/c1-4-19-13(18)11(5-8(2)3)16-7-9(14)6-10(15)12(16)17;1-5-11-9(10)8(4)6-7(2)3;6-3-1-4(7)5(9)8-2-3/h6-8,11H,4-5H2,1-3H3;7-8H,5-6H2,1-4H3;1-2H,(H,8,9).
What are the key properties of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate?
5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate has a molecular weight of 684.41 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate is sourced from PubChem (CID 165092609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).