ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate

C15H12F5N3O2 — CID 10473722

IUPACethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)c(C(F)(F)C(F)(F)F)nc1N
InChIInChI=1S/C15H12F5N3O2/c1-2-25-13(24)10-7-9(8-3-5-22-6-4-8)11(23-12(10)21)14(16,17)15(18,19)20/h3-7H,2H2,1H3,(H2,21,23)
InChIKeyNLEHLKMXOWIIOT-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate

ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 10473722) has the molecular formula C15H12F5N3O2 and a molecular weight of 361.27 g/mol. Its IUPAC name is ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate
PubChem CID10473722
Molecular FormulaC15H12F5N3O2
Molecular Weight361.27 g/mol
Exact Mass361.08
IUPAC Nameethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)c(C(F)(F)C(F)(F)F)nc1N
InChIInChI=1S/C15H12F5N3O2/c1-2-25-13(24)10-7-9(8-3-5-22-6-4-8)11(23-12(10)21)14(16,17)15(18,19)20/h3-7H,2H2,1H3,(H2,21,23)
InChIKeyNLEHLKMXOWIIOT-UHFFFAOYSA-N
XLogP3.56
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate (CID 10473722) is ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate is CCOC(=O)c1cc(-c2ccncc2)c(C(F)(F)C(F)(F)F)nc1N.
What is the InChIKey of ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is NLEHLKMXOWIIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O2/c1-2-25-13(24)10-7-9(8-3-5-22-6-4-8)11(23-12(10)21)14(16,17)15(18,19)20/h3-7H,2H2,1H3,(H2,21,23).
What are the key properties of ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate?
ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 361.27 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 10473722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).