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

C22H27FN2O4 — CID 169390955

IUPACethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCOCc1cc(F)ccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H27FN2O4/c1-4-6-7-10-27-13-15-11-16(23)8-9-17(15)20-18(12-24)21(25)29-14(3)19(20)22(26)28-5-2/h8-9,11,20H,4-7,10,13,25H2,1-3H3
InChIKeyVVSAIEVBQAQGOA-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.18
Rot. Bonds9

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

ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390955) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390955
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nameethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCCOCc1cc(F)ccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H27FN2O4/c1-4-6-7-10-27-13-15-11-16(23)8-9-17(15)20-18(12-24)21(25)29-14(3)19(20)22(26)28-5-2/h8-9,11,20H,4-7,10,13,25H2,1-3H3
InChIKeyVVSAIEVBQAQGOA-UHFFFAOYSA-N
XLogP4.18
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-5-cyano-4-[2-(cyclohexyloxymethyl)-4-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390977
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-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
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-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390955) is ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCCCCOCc1cc(F)ccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VVSAIEVBQAQGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-4-6-7-10-27-13-15-11-16(23)8-9-17(15)20-18(12-24)21(25)29-14(3)19(20)22(26)28-5-2/h8-9,11,20H,4-7,10,13,25H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.18, 9 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-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).