ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C17H14F4N2O3 — CID 169390419

IUPACethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O3/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(17(19,20)21)6-11(18)5-9/h4-6,14H,3,23H2,1-2H3
InChIKeyZDQACLKHIUODIT-UHFFFAOYSA-N
MW370.30 g/mol
LogP3.49
Rot. Bonds3

About ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390419) has the molecular formula C17H14F4N2O3 and a molecular weight of 370.30 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390419
Molecular FormulaC17H14F4N2O3
Molecular Weight370.30 g/mol
Exact Mass370.09
IUPAC Nameethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O3/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(17(19,20)21)6-11(18)5-9/h4-6,14H,3,23H2,1-2H3
InChIKeyZDQACLKHIUODIT-UHFFFAOYSA-N
XLogP3.49
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391458
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl 6-amino-5-cyano-2-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839419
ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392951
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169392458
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390419) is ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ZDQACLKHIUODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(17(19,20)21)6-11(18)5-9/h4-6,14H,3,23H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 370.30 g/mol, XLogP of 3.49, 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-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).