4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C24H29FN4O4 — CID 145290690

IUPAC4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H29FN4O4/c1-14(2)22(26)21-20(33-13-16-8-10-29(11-9-16)15(3)30)12-19(24(31)32)28-23(21)27-18-6-4-17(25)5-7-18/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,27,28)(H,31,32)/b26-22+
InChIKeyCQWYDIXSAHHSKS-XTCLZLMSSA-N
MW456.52 g/mol
LogP4.32
Rot. Bonds8

About 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 145290690) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID145290690
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H29FN4O4/c1-14(2)22(26)21-20(33-13-16-8-10-29(11-9-16)15(3)30)12-19(24(31)32)28-23(21)27-18-6-4-17(25)5-7-18/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,27,28)(H,31,32)/b26-22+
InChIKeyCQWYDIXSAHHSKS-XTCLZLMSSA-N
XLogP4.32
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866516
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898863
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056
4-Methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 162659936
(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
CID 16663331
(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 70689988
Methyl 4-[4-[[5-ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylate
CID 68020037
US9611222, Example 98
CID 118370673
4-[4-[[5-Ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278357

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 145290690) is 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is CQWYDIXSAHHSKS-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-14(2)22(26)21-20(33-13-16-8-10-29(11-9-16)15(3)30)12-19(24(31)32)28-23(21)27-18-6-4-17(25)5-7-18/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,27,28)(H,31,32)/b26-22+.
What are the key properties of 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).