6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid

C23H29FN4O4 — CID 145290677

IUPAC6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCCCN2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H29FN4O4/c1-15(2)21(25)20-19(32-11-3-8-28-9-12-31-13-10-28)14-18(23(29)30)27-22(20)26-17-6-4-16(24)5-7-17/h4-7,14-15,25H,3,8-13H2,1-2H3,(H,26,27)(H,29,30)/b25-21+
InChIKeyIXMVUFHAORWPBS-NJNXFGOHSA-N
MW444.51 g/mol
LogP3.79
Rot. Bonds10

About 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid

6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid (PubChem CID 145290677) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid
PubChem CID145290677
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCCCN2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H29FN4O4/c1-15(2)21(25)20-19(32-11-3-8-28-9-12-31-13-10-28)14-18(23(29)30)27-22(20)26-17-6-4-16(24)5-7-17/h4-7,14-15,25H,3,8-13H2,1-2H3,(H,26,27)(H,29,30)/b25-21+
InChIKeyIXMVUFHAORWPBS-NJNXFGOHSA-N
XLogP3.79
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.79
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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Related Compounds

ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 145290566
N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71614729
4-(4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)pyridine-2-carboxamide
CID 134327152
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024089
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290611
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
5-(3-morpholin-4-ylpropoxy)-N-phenylquinazolin-2-amine
CID 174464455

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid (CID 145290677) is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCCCN2CCOCC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid?
The InChIKey is IXMVUFHAORWPBS-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-15(2)21(25)20-19(32-11-3-8-28-9-12-31-13-10-28)14-18(23(29)30)27-22(20)26-17-6-4-16(24)5-7-17/h4-7,14-15,25H,3,8-13H2,1-2H3,(H,26,27)(H,29,30)/b25-21+.
What are the key properties of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid?
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).