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

C17H17FN2O3 — CID 169390382

IUPACethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(F)c1C
InChIInChI=1S/C17H17FN2O3/c1-4-22-17(21)14-10(3)23-16(20)12(8-19)15(14)11-6-5-7-13(18)9(11)2/h5-7,15H,4,20H2,1-3H3
InChIKeyLUFWYYUZZPSZTJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.78
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390382) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390382
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Nameethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(F)c1C
InChIInChI=1S/C17H17FN2O3/c1-4-22-17(21)14-10(3)23-16(20)12(8-19)15(14)11-6-5-7-13(18)9(11)2/h5-7,15H,4,20H2,1-3H3
InChIKeyLUFWYYUZZPSZTJ-UHFFFAOYSA-N
XLogP2.78
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
CID 169392911
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 6-amino-5-cyano-4-[2-iodo-3-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392501
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-4-[5-(bromomethyl)-2-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392824
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169390382) is ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(F)c1C.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LUFWYYUZZPSZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-4-22-17(21)14-10(3)23-16(20)12(8-19)15(14)11-6-5-7-13(18)9(11)2/h5-7,15H,4,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.78, 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-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).