diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate

C17H17FN2O4 — CID 15289698

IUPACdiethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c(F)nc(-c2ccccc2)c(N)c1C(=O)OCC
InChIInChI=1S/C17H17FN2O4/c1-3-23-16(21)11-12(17(22)24-4-2)15(18)20-14(13(11)19)10-8-6-5-7-9-10/h5-9H,3-4,19H2,1-2H3
InChIKeyBVRWRRZABJOJDS-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.82
Rot. Bonds5

About diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate

diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate (PubChem CID 15289698) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate
PubChem CID15289698
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Namediethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c(F)nc(-c2ccccc2)c(N)c1C(=O)OCC
InChIInChI=1S/C17H17FN2O4/c1-3-23-16(21)11-12(17(22)24-4-2)15(18)20-14(13(11)19)10-8-6-5-7-9-10/h5-9H,3-4,19H2,1-2H3
InChIKeyBVRWRRZABJOJDS-UHFFFAOYSA-N
XLogP2.82
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate (CID 15289698) is diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate is CCOC(=O)c1c(F)nc(-c2ccccc2)c(N)c1C(=O)OCC.
What is the InChIKey of diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate?
The InChIKey is BVRWRRZABJOJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-3-23-16(21)11-12(17(22)24-4-2)15(18)20-14(13(11)19)10-8-6-5-7-9-10/h5-9H,3-4,19H2,1-2H3.
What are the key properties of diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate?
diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-2-fluoro-6-phenylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 15289698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).