2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile

C17H17F3N2O3 — CID 24869827

IUPAC2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCC1CC(=O)C2=C(OC(N)=C(C#N)C2C2=C(C(F)(F)F)CCCC2)O1
InChIInChI=1S/C17H17F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h8,13H,2-6,22H2,1H3
InChIKeyWXSBVSAKVORGIR-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.35
Rot. Bonds1

About 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile

2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile (PubChem CID 24869827) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
PubChem CID24869827
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCC1CC(=O)C2=C(OC(N)=C(C#N)C2C2=C(C(F)(F)F)CCCC2)O1
InChIInChI=1S/C17H17F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h8,13H,2-6,22H2,1H3
InChIKeyWXSBVSAKVORGIR-UHFFFAOYSA-N
XLogP3.35
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile (CID 24869827) is 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile is CC1CC(=O)C2=C(OC(N)=C(C#N)C2C2=C(C(F)(F)F)CCCC2)O1.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The InChIKey is WXSBVSAKVORGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h8,13H,2-6,22H2,1H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile has a molecular weight of 354.33 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 24869827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).