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

C21H23FN2O4 — CID 169390971

IUPACethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COCC2CC2)c(F)c1
InChIInChI=1S/C21H23FN2O4/c1-3-27-21(25)18-12(2)28-20(24)16(9-23)19(18)14-6-7-15(17(22)8-14)11-26-10-13-4-5-13/h6-8,13,19H,3-5,10-11,24H2,1-2H3
InChIKeyMUHINVMFCAYQAN-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.40
Rot. Bonds7

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

ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390971) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390971
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COCC2CC2)c(F)c1
InChIInChI=1S/C21H23FN2O4/c1-3-27-21(25)18-12(2)28-20(24)16(9-23)19(18)14-6-7-15(17(22)8-14)11-26-10-13-4-5-13/h6-8,13,19H,3-5,10-11,24H2,1-2H3
InChIKeyMUHINVMFCAYQAN-UHFFFAOYSA-N
XLogP3.40
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390828
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-5-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390971) is ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COCC2CC2)c(F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MUHINVMFCAYQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-3-27-21(25)18-12(2)28-20(24)16(9-23)19(18)14-6-7-15(17(22)8-14)11-26-10-13-4-5-13/h6-8,13,19H,3-5,10-11,24H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.40, 7 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-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).