5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C23H19F3N7O3+ — CID 166760281

IUPAC5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCCn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ncoc4C(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C23H18F3N7O3/c1-2-31-10-14(8-9-16(31)34)17-18(13-6-4-3-5-7-13)29-21(27)33-20(17)30-32(22(33)35)11-15-19(23(24,25)26)36-12-28-15/h3-10,12H,2,11H2,1H3,(H2,27,29)/p+1
InChIKeyNMAGYBQREXMNGR-UHFFFAOYSA-O
MW498.45 g/mol
LogP2.46
Rot. Bonds5

About 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760281) has the molecular formula C23H19F3N7O3+ and a molecular weight of 498.45 g/mol. Its IUPAC name is 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760281
Molecular FormulaC23H19F3N7O3+
Molecular Weight498.45 g/mol
Exact Mass498.15
IUPAC Name5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCCn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ncoc4C(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C23H18F3N7O3/c1-2-31-10-14(8-9-16(31)34)17-18(13-6-4-3-5-7-13)29-21(27)33-20(17)30-32(22(33)35)11-15-19(23(24,25)26)36-12-28-15/h3-10,12H,2,11H2,1H3,(H2,27,29)/p+1
InChIKeyNMAGYBQREXMNGR-UHFFFAOYSA-O
XLogP2.46
TPSA127.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760281) is 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is CCn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ncoc4C(F)(F)F)nc23)ccc1=O.
What is the InChIKey of 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is NMAGYBQREXMNGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18F3N7O3/c1-2-31-10-14(8-9-16(31)34)17-18(13-6-4-3-5-7-13)29-21(27)33-20(17)30-32(22(33)35)11-15-19(23(24,25)26)36-12-28-15/h3-10,12H,2,11H2,1H3,(H2,27,29)/p+1.
What are the key properties of 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 498.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-7-phenyl-2-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).