6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid

C22H26FN3O4 — CID 145290679

IUPAC6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H26FN3O4/c1-13(2)20(24)19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)26-21(19)25-16-5-3-15(23)4-6-16/h3-6,11,13-14,24H,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/b24-20+
InChIKeyXQJCCTKDOXYWLA-HIXSDJFHSA-N
MW415.47 g/mol
LogP4.49
Rot. Bonds8

About 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid

6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid (PubChem CID 145290679) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
PubChem CID145290679
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H26FN3O4/c1-13(2)20(24)19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)26-21(19)25-16-5-3-15(23)4-6-16/h3-6,11,13-14,24H,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/b24-20+
InChIKeyXQJCCTKDOXYWLA-HIXSDJFHSA-N
XLogP4.49
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.49
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-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
6-(2-Phenylmethoxyanilino)pyridine-2-carboxylic acid
CID 25008273
Sodium 6-(2-phenylmethoxyanilino)pyridine-2-carboxylate
CID 44448985
(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 70689988
US9611222, Example 98
CID 118370673
2-((4-Fluoro-2-methylphenoxy)methyl)-6-morpholinoisonicotinic acid
CID 44138035
{6-[(6-Phenoxymethyl-pyridine-2-carbonyl)-amino]-pyridin-2-yl}-acetic acid
CID 44397940
6-[3-[[2-(Trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 162653317

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid (CID 145290679) is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The InChIKey is XQJCCTKDOXYWLA-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-13(2)20(24)19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)26-21(19)25-16-5-3-15(23)4-6-16/h3-6,11,13-14,24H,7-10,12H2,1-2H3,(H,25,26)(H,27,28)/b24-20+.
What are the key properties of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).