ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate

C18H15FN2O3 — CID 169392445

IUPACethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC#Cc1cc(F)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C18H15FN2O3/c1-4-11-6-12(8-13(19)7-11)16-14(9-20)17(21)24-10(3)15(16)18(22)23-5-2/h1,6-8,16H,5,21H2,2-3H3
InChIKeyVDRWWLKPTXVPSB-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.45
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392445) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392445
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Nameethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC#Cc1cc(F)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C18H15FN2O3/c1-4-11-6-12(8-13(19)7-11)16-14(9-20)17(21)24-10(3)15(16)18(22)23-5-2/h1,6-8,16H,5,21H2,2-3H3
InChIKeyVDRWWLKPTXVPSB-UHFFFAOYSA-N
XLogP2.45
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390419
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
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
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-5-ethoxyphenyl]boronic acid
CID 169391418
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390695
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169392445) is ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is C#Cc1cc(F)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VDRWWLKPTXVPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-4-11-6-12(8-13(19)7-11)16-14(9-20)17(21)24-10(3)15(16)18(22)23-5-2/h1,6-8,16H,5,21H2,2-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 2.45, 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-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).