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

C17H14F4N2O4 — CID 169391458

IUPACethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O4/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(18)6-11(5-9)27-17(19,20)21/h4-6,14H,3,23H2,1-2H3
InChIKeyDOKMURCCIUYDDI-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.37
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391458) has the molecular formula C17H14F4N2O4 and a molecular weight of 386.30 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391458
Molecular FormulaC17H14F4N2O4
Molecular Weight386.30 g/mol
Exact Mass386.09
IUPAC Nameethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H14F4N2O4/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(18)6-11(5-9)27-17(19,20)21/h4-6,14H,3,23H2,1-2H3
InChIKeyDOKMURCCIUYDDI-UHFFFAOYSA-N
XLogP3.37
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390419
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 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
CID 169391418
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
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-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
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-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391458) is ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)cc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DOKMURCCIUYDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O4/c1-3-25-16(24)13-8(2)26-15(23)12(7-22)14(13)9-4-10(18)6-11(5-9)27-17(19,20)21/h4-6,14H,3,23H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 386.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).