1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid

C13H16F2N2O3 — CID 137450862

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C13H16F2N2O3/c14-11(15)8-16-6-3-9(4-7-16)17-5-1-2-10(12(17)18)13(19)20/h1-2,5,9,11H,3-4,6-8H2,(H,19,20)
InChIKeyNKJFEHCKQXMYDO-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.45
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid (PubChem CID 137450862) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid
PubChem CID137450862
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(C2CCN(CC(F)F)CC2)c1=O
InChIInChI=1S/C13H16F2N2O3/c14-11(15)8-16-6-3-9(4-7-16)17-5-1-2-10(12(17)18)13(19)20/h1-2,5,9,11H,3-4,6-8H2,(H,19,20)
InChIKeyNKJFEHCKQXMYDO-UHFFFAOYSA-N
XLogP1.45
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-Fluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid
CID 137450508
Methyl 1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450512
methyl 1-[(4R)-3-fluoro-1-methylpiperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450635
Methyl 1-(3,3-difluoro-1-methylpiperidin-4-yl)-2-oxopyridine-3-carboxylate
CID 137450691
1-(3,3-Difluoro-1-methylpiperidin-4-yl)-2-oxopyridine-3-carboxylic acid
CID 137450692
1-(3-Fluoro-1-methylpiperidin-4-yl)-2-oxopyridine-3-carboxylic acid
CID 137450743
Methyl 1-(3-fluoro-1-methylpiperidin-4-yl)-2-oxopyridine-3-carboxylate
CID 137450745
1-[1-(2-Fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid
CID 137450775
Methyl 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450864
1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid
CID 137457786
1-(3,3-Difluorocyclobutyl)-2-oxopyridine-3-carboxylic acid
CID 139373441
methyl 1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 139383848

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid (CID 137450862) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid is O=C(O)c1cccn(C2CCN(CC(F)F)CC2)c1=O.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is NKJFEHCKQXMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-11(15)8-16-6-3-9(4-7-16)17-5-1-2-10(12(17)18)13(19)20/h1-2,5,9,11H,3-4,6-8H2,(H,19,20).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 137450862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).