ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

C17H17FN2O3 — CID 2839262

IUPACethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(11(9-19)16(20)23-13)10-7-5-6-8-12(10)18/h5-8,14H,3-4,20H2,1-2H3
InChIKeyJTZPSOSPAHPUCN-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.86
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (PubChem CID 2839262) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
PubChem CID2839262
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Nameethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(11(9-19)16(20)23-13)10-7-5-6-8-12(10)18/h5-8,14H,3-4,20H2,1-2H3
InChIKeyJTZPSOSPAHPUCN-UHFFFAOYSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (CID 2839262) is ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
The InChIKey is JTZPSOSPAHPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(11(9-19)16(20)23-13)10-7-5-6-8-12(10)18/h5-8,14H,3-4,20H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 2839262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).