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

C17H15F3N2O4 — CID 3156372

IUPACmethyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C#N)=C(N)O1
InChIInChI=1S/C17H15F3N2O4/c1-24-8-12-14(16(23)25-2)13(10(7-21)15(22)26-12)9-5-3-4-6-11(9)17(18,19)20/h3-6,13H,8,22H2,1-2H3
InChIKeyHNZXSPXHHMADRV-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.59
Rot. Bonds4

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

methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 3156372) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID3156372
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Namemethyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C#N)=C(N)O1
InChIInChI=1S/C17H15F3N2O4/c1-24-8-12-14(16(23)25-2)13(10(7-21)15(22)26-12)9-5-3-4-6-11(9)17(18,19)20/h3-6,13H,8,22H2,1-2H3
InChIKeyHNZXSPXHHMADRV-UHFFFAOYSA-N
XLogP2.59
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-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 (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 6-amino-5-cyano-4-[2-iodo-3-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392501
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 3156372) is methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is COCC1=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is HNZXSPXHHMADRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-24-8-12-14(16(23)25-2)13(10(7-21)15(22)26-12)9-5-3-4-6-11(9)17(18,19)20/h3-6,13H,8,22H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 368.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).