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

C15H13FN2O3 — CID 2840406

IUPACmethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C15H13FN2O3/c1-8-12(15(19)20-2)13(10(7-17)14(18)21-8)9-5-3-4-6-11(9)16/h3-6,13H,18H2,1-2H3
InChIKeyYSNQZZQVKXCHQI-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.08
Rot. Bonds2

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

methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2840406) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2840406
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C15H13FN2O3/c1-8-12(15(19)20-2)13(10(7-17)14(18)21-8)9-5-3-4-6-11(9)16/h3-6,13H,18H2,1-2H3
InChIKeyYSNQZZQVKXCHQI-UHFFFAOYSA-N
XLogP2.08
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 2840406) is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YSNQZZQVKXCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-8-12(15(19)20-2)13(10(7-17)14(18)21-8)9-5-3-4-6-11(9)16/h3-6,13H,18H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 288.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2840406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).