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

C16H13FIN3O2 — CID 141427172

IUPACethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(C#N)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H13FIN3O2/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,3H2,1-2H3,(H,20,21)
InChIKeyGHCSFIIOWUPDEB-UHFFFAOYSA-N
MW425.20 g/mol
LogP3.93
Rot. Bonds4

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

ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate (PubChem CID 141427172) has the molecular formula C16H13FIN3O2 and a molecular weight of 425.20 g/mol. Its IUPAC name is ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
PubChem CID141427172
Molecular FormulaC16H13FIN3O2
Molecular Weight425.20 g/mol
Exact Mass425.00
IUPAC Nameethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(C#N)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H13FIN3O2/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,3H2,1-2H3,(H,20,21)
InChIKeyGHCSFIIOWUPDEB-UHFFFAOYSA-N
XLogP3.93
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-cyano-5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166940184
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
6-cyano-2-(2-fluoro-4-iodoanilino)-N-[3-(hydroxyamino)-3-oxopropoxy]pyridine-3-carboxamide
CID 163497589
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
CID 59026787
ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate
CID 141242231
ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
CID 169337413
ethyl 3-(2-fluoro-4-iodoanilino)-4-methylfuro[3,2-c]pyridine-2-carboxylate
CID 59704736
ethyl 7-fluoro-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxylate
CID 59704563
ethyl 6-(2-fluoro-4-iodoanilino)-3-methyl-4-oxo-5H-furo[3,2-c]pyridine-7-carboxylate
CID 141423481
ethyl 6-chloro-2-cyano-3-(difluoromethyl)pyridine-4-carboxylate
CID 134662523
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
ethyl 5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxylate
CID 59704595

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate (CID 141427172) is ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C)c(C#N)nc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
The InChIKey is GHCSFIIOWUPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN3O2/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,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate?
ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate has a molecular weight of 425.20 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 141427172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).