[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide

C16H14BF4N2O3- — CID 169392911

IUPAC[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cccc1[B-](F)(F)F
InChIInChI=1S/C16H14BF4N2O3/c1-3-25-16(24)12-8(2)26-15(23)9(7-22)13(12)14-10(17(19,20)21)5-4-6-11(14)18/h4-6,13H,3,23H2,1-2H3/q-1
InChIKeyDHSUZEMTZMUULM-UHFFFAOYSA-N
MW369.10 g/mol
LogP2.52
Rot. Bonds4

About [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide

[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide (PubChem CID 169392911) has the molecular formula C16H14BF4N2O3- and a molecular weight of 369.10 g/mol. Its IUPAC name is [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
PubChem CID169392911
Molecular FormulaC16H14BF4N2O3-
Molecular Weight369.10 g/mol
Exact Mass369.10
IUPAC Name[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cccc1[B-](F)(F)F
InChIInChI=1S/C16H14BF4N2O3/c1-3-25-16(24)12-8(2)26-15(23)9(7-22)13(12)14-10(17(19,20)21)5-4-6-11(14)18/h4-6,13H,3,23H2,1-2H3/q-1
InChIKeyDHSUZEMTZMUULM-UHFFFAOYSA-N
XLogP2.52
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392341
ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 2865372
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide?
The IUPAC name of [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide (CID 169392911) is [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(F)cccc1[B-](F)(F)F.
What is the InChIKey of [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide?
The InChIKey is DHSUZEMTZMUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF4N2O3/c1-3-25-16(24)12-8(2)26-15(23)9(7-22)13(12)14-10(17(19,20)21)5-4-6-11(14)18/h4-6,13H,3,23H2,1-2H3/q-1.
What are the key properties of [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide?
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide has a molecular weight of 369.10 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 169392911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).