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

C24H22F2N4O3 — CID 145290480

IUPAC6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2N4O3/c1-14(27)22-18(15-2-5-17(6-3-15)30-8-10-33-11-9-30)13-21(24(31)32)29-23(22)28-16-4-7-19(25)20(26)12-16/h2-7,12-13,27H,8-11H2,1H3,(H,28,29)(H,31,32)/b27-14+
InChIKeyXMXWIMXSDKLKGG-MZJWZYIUSA-N
MW452.46 g/mol
LogP4.69
Rot. Bonds6

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

6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 145290480) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID145290480
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2N4O3/c1-14(27)22-18(15-2-5-17(6-3-15)30-8-10-33-11-9-30)13-21(24(31)32)29-23(22)28-16-4-7-19(25)20(26)12-16/h2-7,12-13,27H,8-11H2,1H3,(H,28,29)(H,31,32)/b27-14+
InChIKeyXMXWIMXSDKLKGG-MZJWZYIUSA-N
XLogP4.69
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.69
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

Ethyl 3-(3,5-difluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419829
US10513493, Example 20
CID 118301993
US10167279, Example 304
CID 134609501
2-((4-Fluoro-2-methylphenylamino)methyl)-6-morpholinoisonicotinic acid
CID 44138128
1-(3-Fluorophenyl)-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742312
1-(4-Fluorophenyl)-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743708
US10513493, Example 24
CID 118301996
US10513493, Example 26
CID 118302022
ethyl 6-(4-fluoroanilino)-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652751
Ethyl 6-anilino-5-phenylpyridine-2-carboxylate
CID 14003684
Ethyl 6-(4-methylanilino)-5-phenylpyridine-2-carboxylate
CID 14003685
Ethyl 6-(ethylamino)-5-phenylpyridine-2-carboxylate
CID 14003689

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 145290480) is 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is XMXWIMXSDKLKGG-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-14(27)22-18(15-2-5-17(6-3-15)30-8-10-33-11-9-30)13-21(24(31)32)29-23(22)28-16-4-7-19(25)20(26)12-16/h2-7,12-13,27H,8-11H2,1H3,(H,28,29)(H,31,32)/b27-14+.
What are the key properties of 6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-(3,4-difluoroanilino)-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 4.69, 6 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-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).