6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C25H32F2N4O4 — CID 129023501

IUPAC6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(F)(COCCOC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H32F2N4O4/c1-16(2)22(28)21-20(31-10-8-25(27,9-11-31)15-35-13-12-34-3)14-19(24(32)33)30-23(21)29-18-6-4-17(26)5-7-18/h4-7,14,16,28H,8-13,15H2,1-3H3,(H,29,30)(H,32,33)/b28-22+
InChIKeyAJJUOSIMBIGTKF-XAYXJRQQSA-N
MW490.55 g/mol
LogP4.66
Rot. Bonds11

About 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129023501) has the molecular formula C25H32F2N4O4 and a molecular weight of 490.55 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129023501
Molecular FormulaC25H32F2N4O4
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(F)(COCCOC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H32F2N4O4/c1-16(2)22(28)21-20(31-10-8-25(27,9-11-31)15-35-13-12-34-3)14-19(24(32)33)30-23(21)29-18-6-4-17(26)5-7-18/h4-7,14,16,28H,8-13,15H2,1-3H3,(H,29,30)(H,32,33)/b28-22+
InChIKeyAJJUOSIMBIGTKF-XAYXJRQQSA-N
XLogP4.66
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129023501) is 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(F)(COCCOC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is AJJUOSIMBIGTKF-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H32F2N4O4/c1-16(2)22(28)21-20(31-10-8-25(27,9-11-31)15-35-13-12-34-3)14-19(24(32)33)30-23(21)29-18-6-4-17(26)5-7-18/h4-7,14,16,28H,8-13,15H2,1-3H3,(H,29,30)(H,32,33)/b28-22+.
What are the key properties of 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).