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

C23H23F3N4O3 — CID 46500645

IUPACethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C23H23F3N4O3/c1-5-32-22(31)19-14(4)33-21(28)17(10-27)20(19)16-9-12(2)8-15(13(16)3)11-30-7-6-18(29-30)23(24,25)26/h6-9,20H,5,11,28H2,1-4H3
InChIKeyYTPPHJKHYSJOAH-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.21
Rot. Bonds5

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

ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 46500645) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID46500645
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nameethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C23H23F3N4O3/c1-5-32-22(31)19-14(4)33-21(28)17(10-27)20(19)16-9-12(2)8-15(13(16)3)11-30-7-6-18(29-30)23(24,25)26/h6-9,20H,5,11,28H2,1-4H3
InChIKeyYTPPHJKHYSJOAH-UHFFFAOYSA-N
XLogP4.21
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 46500645) is ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YTPPHJKHYSJOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-5-32-22(31)19-14(4)33-21(28)17(10-27)20(19)16-9-12(2)8-15(13(16)3)11-30-7-6-18(29-30)23(24,25)26/h6-9,20H,5,11,28H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 46500645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).