ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

C28H30F2N4O3 — CID 129033384

IUPACethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C28H30F2N4O3/c1-4-37-28(35)24-16-23(18-5-7-22(8-6-18)34-9-11-36-12-10-34)25(26(31)17(2)3)27(33-24)32-21-14-19(29)13-20(30)15-21/h5-8,13-17,31H,4,9-12H2,1-3H3,(H,32,33)/b31-26+
InChIKeyZRDABKLJYIODBL-GKPLWNPISA-N
MW508.57 g/mol
LogP5.81
Rot. Bonds8

About ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (PubChem CID 129033384) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
PubChem CID129033384
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Nameethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C28H30F2N4O3/c1-4-37-28(35)24-16-23(18-5-7-22(8-6-18)34-9-11-36-12-10-34)25(26(31)17(2)3)27(33-24)32-21-14-19(29)13-20(30)15-21/h5-8,13-17,31H,4,9-12H2,1-3H3,(H,32,33)/b31-26+
InChIKeyZRDABKLJYIODBL-GKPLWNPISA-N
XLogP5.81
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (CID 129033384) is ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1cc(F)cc(F)c1)C(C)C.
What is the InChIKey of ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The InChIKey is ZRDABKLJYIODBL-GKPLWNPISA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-4-37-28(35)24-16-23(18-5-7-22(8-6-18)34-9-11-36-12-10-34)25(26(31)17(2)3)27(33-24)32-21-14-19(29)13-20(30)15-21/h5-8,13-17,31H,4,9-12H2,1-3H3,(H,32,33)/b31-26+.
What are the key properties of ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).