ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C20H19FIN5O4 — CID 141427182

About ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 141427182) has the molecular formula C20H19FIN5O4 and a molecular weight of 539.31 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• PubChem CID: 141427182
• Molecular Formula: C20H19FIN5O4
• Molecular Weight: 539.31 g/mol
• Exact Mass: 539.05
• IUPAC Name: ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(CN2CCOCC2=O)c2nncn2c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C20H19FIN5O4/c1-2-31-20(29)14-7-12(9-26-5-6-30-10-17(26)28)18-25-23-11-27(18)19(14)24-16-4-3-13(22)8-15(16)21/h3-4,7-8,11,24H,2,5-6,9-10H2,1H3
• InChIKey: YJBVWKUGFYXXSU-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.31
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The IUPAC name of ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 141427182) is ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The canonical SMILES for ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CCOC(=O)c1cc(CN2CCOCC2=O)c2nncn2c1Nc1ccc(I)cc1F.

What is the InChIKey of ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The InChIKey is YJBVWKUGFYXXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN5O4/c1-2-31-20(29)14-7-12(9-26-5-6-30-10-17(26)28)18-25-23-11-27(18)19(14)24-16-4-3-13(22)8-15(16)21/h3-4,7-8,11,24H,2,5-6,9-10H2,1H3.

What are the key properties of ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 539.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-fluoro-4-iodoanilino)-8-[(3-oxomorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 141427182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).