ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate

C16H17ClFIN2O2 — CID 141242231

IUPACethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(I)cc2F)N(C)C(Cl)C(C)=C1
InChIInChI=1S/C16H17ClFIN2O2/c1-4-23-16(22)11-7-9(2)14(17)21(3)15(11)20-13-6-5-10(19)8-12(13)18/h5-8,14,20H,4H2,1-3H3
InChIKeyFMRNRQGABDYMNV-UHFFFAOYSA-N
MW450.68 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate

ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate (PubChem CID 141242231) has the molecular formula C16H17ClFIN2O2 and a molecular weight of 450.68 g/mol. Its IUPAC name is ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate
PubChem CID141242231
Molecular FormulaC16H17ClFIN2O2
Molecular Weight450.68 g/mol
Exact Mass450.00
IUPAC Nameethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(I)cc2F)N(C)C(Cl)C(C)=C1
InChIInChI=1S/C16H17ClFIN2O2/c1-4-23-16(22)11-7-9(2)14(17)21(3)15(11)20-13-6-5-10(19)8-12(13)18/h5-8,14,20H,4H2,1-3H3
InChIKeyFMRNRQGABDYMNV-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
CID 141427172
ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate
CID 23630801
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
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596516
ethyl 6-(2-fluoro-4-iodoanilino)-3-methyl-4-oxo-5H-furo[3,2-c]pyridine-7-carboxylate
CID 141423481
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
ethyl 5-(2-fluoro-4-iodoanilino)furo[2,3-d]pyrimidine-6-carboxylate
CID 59704595
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
ethyl 3-(2-fluoro-4-iodoanilino)-7-phenylfuro[3,2-c]pyridine-2-carboxylate
CID 59704680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate (CID 141242231) is ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(I)cc2F)N(C)C(Cl)C(C)=C1.
What is the InChIKey of ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate?
The InChIKey is FMRNRQGABDYMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFIN2O2/c1-4-23-16(22)11-7-9(2)14(17)21(3)15(11)20-13-6-5-10(19)8-12(13)18/h5-8,14,20H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate?
ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate has a molecular weight of 450.68 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate is sourced from PubChem (CID 141242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).