ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H16BrFN2O4 — CID 169392951

IUPACethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cc(F)cc1OC
InChIInChI=1S/C17H16BrFN2O4/c1-4-24-17(22)13-8(2)25-16(21)10(7-20)14(13)15-11(18)5-9(19)6-12(15)23-3/h5-6,14H,4,21H2,1-3H3
InChIKeySIBMUCXHNLWNKA-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.24
Rot. Bonds4

About ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392951) has the molecular formula C17H16BrFN2O4 and a molecular weight of 411.23 g/mol. Its IUPAC name is ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392951
Molecular FormulaC17H16BrFN2O4
Molecular Weight411.23 g/mol
Exact Mass410.03
IUPAC Nameethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cc(F)cc1OC
InChIInChI=1S/C17H16BrFN2O4/c1-4-24-17(22)13-8(2)25-16(21)10(7-20)14(13)15-11(18)5-9(19)6-12(15)23-3/h5-6,14H,4,21H2,1-3H3
InChIKeySIBMUCXHNLWNKA-UHFFFAOYSA-N
XLogP3.24
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2859309
ethyl (4S)-6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1237877
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391130
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390419
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901
ethyl 6-amino-4-[2-bromo-6-(difluoromethoxy)phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392341
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391458
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392951) is ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Br)cc(F)cc1OC.
What is the InChIKey of ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SIBMUCXHNLWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O4/c1-4-24-17(22)13-8(2)25-16(21)10(7-20)14(13)15-11(18)5-9(19)6-12(15)23-3/h5-6,14H,4,21H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 411.23 g/mol, XLogP of 3.24, 4 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-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).