ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate

C23H27FN2O4 — CID 169390977

IUPACethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1COC1CCCCC1
InChIInChI=1S/C23H27FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)18-10-9-16(24)11-15(18)13-29-17-7-5-4-6-8-17/h9-11,17,21H,3-8,13,26H2,1-2H3
InChIKeyDLNWQVVOCHQSAJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.32
Rot. Bonds6

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

ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390977) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390977
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nameethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1COC1CCCCC1
InChIInChI=1S/C23H27FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)18-10-9-16(24)11-15(18)13-29-17-7-5-4-6-8-17/h9-11,17,21H,3-8,13,26H2,1-2H3
InChIKeyDLNWQVVOCHQSAJ-UHFFFAOYSA-N
XLogP4.32
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-amino-5-cyano-4-[4-fluoro-2-(hexoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390950
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390951
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390940
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390977) is ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1COC1CCCCC1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DLNWQVVOCHQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)18-10-9-16(24)11-15(18)13-29-17-7-5-4-6-8-17/h9-11,17,21H,3-8,13,26H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).