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

C19H20F2N2O4 — CID 169392842

IUPACethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(C)c(F)c1F
InChIInChI=1S/C19H20F2N2O4/c1-5-25-13-7-11(17(21)16(20)9(13)3)15-12(8-22)18(23)27-10(4)14(15)19(24)26-6-2/h7,15H,5-6,23H2,1-4H3
InChIKeyUVXXFAQCNNCDSQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392842) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392842
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Nameethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(C)c(F)c1F
InChIInChI=1S/C19H20F2N2O4/c1-5-25-13-7-11(17(21)16(20)9(13)3)15-12(8-22)18(23)27-10(4)14(15)19(24)26-6-2/h7,15H,5-6,23H2,1-4H3
InChIKeyUVXXFAQCNNCDSQ-UHFFFAOYSA-N
XLogP3.32
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392178
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl 4-(2-acetamido-4,5-dimethoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391146
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-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390695

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169392842) is ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OCC)c(C)c(F)c1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UVXXFAQCNNCDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-5-25-13-7-11(17(21)16(20)9(13)3)15-12(8-22)18(23)27-10(4)14(15)19(24)26-6-2/h7,15H,5-6,23H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.32, 5 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-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).