ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate

C17H19FN2O3 — CID 164529801

IUPACethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)ccc1Nc1ccc(F)cc1C(C)C
InChIInChI=1S/C17H19FN2O3/c1-4-23-17(22)16-14(7-8-15(21)20-16)19-13-6-5-11(18)9-12(13)10(2)3/h5-10,19H,4H2,1-3H3,(H,20,21)
InChIKeyQVDUQBXTSJVWRK-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.56
Rot. Bonds5

About ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate

ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 164529801) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate
PubChem CID164529801
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Nameethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1[nH]c(=O)ccc1Nc1ccc(F)cc1C(C)C
InChIInChI=1S/C17H19FN2O3/c1-4-23-17(22)16-14(7-8-15(21)20-16)19-13-6-5-11(18)9-12(13)10(2)3/h5-10,19H,4H2,1-3H3,(H,20,21)
InChIKeyQVDUQBXTSJVWRK-UHFFFAOYSA-N
XLogP3.56
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
ethyl 3-fluoro-6-oxo-1H-pyridine-2-carboxylate
CID 46311365
ethyl 5-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 14657234
1-(4-fluoro-2-propan-2-ylphenyl)-3-methoxyurea
CID 134177615
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
CID 155452836
ethyl 4-(difluoromethyl)-3-iodo-6-oxo-1H-pyridine-2-carboxylate
CID 133103721
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate (CID 164529801) is ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1[nH]c(=O)ccc1Nc1ccc(F)cc1C(C)C.
What is the InChIKey of ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is QVDUQBXTSJVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-4-23-17(22)16-14(7-8-15(21)20-16)19-13-6-5-11(18)9-12(13)10(2)3/h5-10,19H,4H2,1-3H3,(H,20,21).
What are the key properties of ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate?
ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 164529801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).