ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate

C16H17FIN3O2 — CID 141427170

IUPACethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H17FIN3O2/c1-3-23-16(22)11-6-9(2)14(8-19)21-15(11)20-13-5-4-10(18)7-12(13)17/h4-7H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyBLJYRLZEWBLWSH-UHFFFAOYSA-N
MW429.23 g/mol
LogP3.51
Rot. Bonds5

About ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate

ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate (PubChem CID 141427170) has the molecular formula C16H17FIN3O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
PubChem CID141427170
Molecular FormulaC16H17FIN3O2
Molecular Weight429.23 g/mol
Exact Mass429.03
IUPAC Nameethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H17FIN3O2/c1-3-23-16(22)11-6-9(2)14(8-19)21-15(11)20-13-5-4-10(18)7-12(13)17/h4-7H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyBLJYRLZEWBLWSH-UHFFFAOYSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate (CID 141427170) is ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C)c(CN)nc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The InChIKey is BLJYRLZEWBLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3O2/c1-3-23-16(22)11-6-9(2)14(8-19)21-15(11)20-13-5-4-10(18)7-12(13)17/h4-7H,3,8,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate has a molecular weight of 429.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 141427170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).