ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H15BrF2N2O4 — CID 169392341

IUPACethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cccc1OC(F)F
InChIInChI=1S/C17H15BrF2N2O4/c1-3-24-16(23)12-8(2)25-15(22)9(7-21)13(12)14-10(18)5-4-6-11(14)26-17(19)20/h4-6,13,17H,3,22H2,1-2H3
InChIKeySUVOHBUJYGQTCX-UHFFFAOYSA-N
MW429.22 g/mol
LogP3.70
Rot. Bonds5

About ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392341) has the molecular formula C17H15BrF2N2O4 and a molecular weight of 429.22 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392341
Molecular FormulaC17H15BrF2N2O4
Molecular Weight429.22 g/mol
Exact Mass428.02
IUPAC Nameethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cccc1OC(F)F
InChIInChI=1S/C17H15BrF2N2O4/c1-3-24-16(23)12-8(2)25-15(22)9(7-21)13(12)14-10(18)5-4-6-11(14)26-17(19)20/h4-6,13,17H,3,22H2,1-2H3
InChIKeySUVOHBUJYGQTCX-UHFFFAOYSA-N
XLogP3.70
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
CID 169392911
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
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-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1068025

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392341) is ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cccc1OC(F)F.
What is the InChIKey of ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SUVOHBUJYGQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O4/c1-3-24-16(23)12-8(2)25-15(22)9(7-21)13(12)14-10(18)5-4-6-11(14)26-17(19)20/h4-6,13,17H,3,22H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 429.22 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).