6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

C26H26F2N4O3 — CID 129024211

IUPAC6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/b29-24+
InChIKeyMGCZQDAOJVYKNP-RMLRFSFXSA-N
MW480.52 g/mol
LogP5.33
Rot. Bonds7

About 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 129024211) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID129024211
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/b29-24+
InChIKeyMGCZQDAOJVYKNP-RMLRFSFXSA-N
XLogP5.33
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 129024211) is 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is MGCZQDAOJVYKNP-RMLRFSFXSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/b29-24+.
What are the key properties of 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).