6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

C20H15F3N4O — CID 71112717

IUPAC6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCC(C(F)(F)F)C2
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)14-4-3-9-27-17(11-14)26-16-10-13(12-25-18(16)19(27)28)6-7-15-5-1-2-8-24-15/h1-2,5,8,10,12,14H,3-4,9,11H2
InChIKeyVZEDUTDWFIYRMZ-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.10
Rot. Bonds

About 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 71112717) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID71112717
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCC(C(F)(F)F)C2
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)14-4-3-9-27-17(11-14)26-16-10-13(12-25-18(16)19(27)28)6-7-15-5-1-2-8-24-15/h1-2,5,8,10,12,14H,3-4,9,11H2
InChIKeyVZEDUTDWFIYRMZ-UHFFFAOYSA-N
XLogP3.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (CID 71112717) is 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is O=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCC(C(F)(F)F)C2.
What is the InChIKey of 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is VZEDUTDWFIYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-20(22,23)14-4-3-9-27-17(11-14)26-16-10-13(12-25-18(16)19(27)28)6-7-15-5-1-2-8-24-15/h1-2,5,8,10,12,14H,3-4,9,11H2.
What are the key properties of 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 384.36 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 71112717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).