ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C25H24ClFN2O4 — CID 996739

IUPACethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C
InChIInChI=1S/C25H24ClFN2O4/c1-5-31-25(30)22-15(4)33-24(29)19(11-28)23(22)18-9-16(13(2)8-14(18)3)12-32-21-7-6-17(27)10-20(21)26/h6-10,23H,5,12,29H2,1-4H3/t23-/m0/s1
InChIKeySXDLIBUGCFRBNR-QHCPKHFHSA-N
MW470.93 g/mol
LogP5.32
Rot. Bonds6

About ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 996739) has the molecular formula C25H24ClFN2O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID996739
Molecular FormulaC25H24ClFN2O4
Molecular Weight470.93 g/mol
Exact Mass470.14
IUPAC Nameethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C
InChIInChI=1S/C25H24ClFN2O4/c1-5-31-25(30)22-15(4)33-24(29)19(11-28)23(22)18-9-16(13(2)8-14(18)3)12-32-21-7-6-17(27)10-20(21)26/h6-10,23H,5,12,29H2,1-4H3/t23-/m0/s1
InChIKeySXDLIBUGCFRBNR-QHCPKHFHSA-N
XLogP5.32
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390940
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
ethyl (4R)-6-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 994886
6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4056169
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5158113
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(hexoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390950
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 996739) is ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C.
What is the InChIKey of ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SXDLIBUGCFRBNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClFN2O4/c1-5-31-25(30)22-15(4)33-24(29)19(11-28)23(22)18-9-16(13(2)8-14(18)3)12-32-21-7-6-17(27)10-20(21)26/h6-10,23H,5,12,29H2,1-4H3/t23-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 996739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).