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

C16H15FN2O3 — CID 2838884

IUPACethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c1-3-21-16(20)13-9(2)22-15(19)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7,14H,3,19H2,1-2H3
InChIKeyQQJBINHJTREUDV-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.47
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2838884) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2838884
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Nameethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c1-3-21-16(20)13-9(2)22-15(19)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7,14H,3,19H2,1-2H3
InChIKeyQQJBINHJTREUDV-UHFFFAOYSA-N
XLogP2.47
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.47
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-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 2838884) is ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is QQJBINHJTREUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-3-21-16(20)13-9(2)22-15(19)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7,14H,3,19H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 2.47, 3 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-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2838884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).