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

C17H16F2N2O3 — CID 2838854

IUPACethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O3/c1-3-13-15(17(22)23-4-2)14(11(8-20)16(21)24-13)10-6-5-9(18)7-12(10)19/h5-7,14H,3-4,21H2,1-2H3
InChIKeyZSSDFHYWYJZLIB-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 2838854) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate
PubChem CID2838854
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Nameethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O3/c1-3-13-15(17(22)23-4-2)14(11(8-20)16(21)24-13)10-6-5-9(18)7-12(10)19/h5-7,14H,3-4,21H2,1-2H3
InChIKeyZSSDFHYWYJZLIB-UHFFFAOYSA-N
XLogP3.00
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.00
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-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate (CID 2838854) is ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is ZSSDFHYWYJZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-3-13-15(17(22)23-4-2)14(11(8-20)16(21)24-13)10-6-5-9(18)7-12(10)19/h5-7,14H,3-4,21H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 3.00, 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-4-(2,4-difluorophenyl)-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2838854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).