ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

C22H24F3N3O3 — CID 169391157

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O3/c1-3-30-21(29)18-13(2)31-20(27)15(12-26)19(18)14-7-8-17(16(11-14)22(23,24)25)28-9-5-4-6-10-28/h7-8,11,19H,3-6,9-10,27H2,1-2H3
InChIKeyHSHCMSJAPHCTLY-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.34
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391157) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169391157
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O3/c1-3-30-21(29)18-13(2)31-20(27)15(12-26)19(18)14-7-8-17(16(11-14)22(23,24)25)28-9-5-4-6-10-28/h7-8,11,19H,3-6,9-10,27H2,1-2H3
InChIKeyHSHCMSJAPHCTLY-UHFFFAOYSA-N
XLogP4.34
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-(acetylamino)phenyl]-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 2839319
ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3470610
2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,7-dihydro-4h-furo[3,4-b]pyran-3-carbonitrile
CID 172432473
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390586
ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390631
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390663
ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169391153
ethyl 6-amino-5-cyano-4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391154
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391370
ethyl 6-amino-5-cyano-4-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392246
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 169391157) is ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is HSHCMSJAPHCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-3-30-21(29)18-13(2)31-20(27)15(12-26)19(18)14-7-8-17(16(11-14)22(23,24)25)28-9-5-4-6-10-28/h7-8,11,19H,3-6,9-10,27H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 435.45 g/mol, XLogP of 4.34, 4 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-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).