methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C31H28F3N6O3+ — CID 118576424

About methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 118576424) has the molecular formula C31H28F3N6O3+ and a molecular weight of 589.60 g/mol. Its IUPAC name is methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 118576424
• Molecular Formula: C31H28F3N6O3+
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: CCc1cccc[n+]1CCc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21
• InChI: InChI=1S/C31H27F3N6O3/c1-4-23-9-5-6-14-38(23)15-13-21-16-20(18-35)11-12-25(21)27-26(28(41)43-3)19(2)39(29-36-37-30(42)40(27)29)24-10-7-8-22(17-24)31(32,33)34/h5-12,14,16-17,27H,4,13,15H2,1-3H3/p+1/t27-/m1/s1
• InChIKey: HEBIICPOYSGHDT-HHHXNRCGSA-O
• XLogP: 4.74
• TPSA: 107.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 118576424) is methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CCc1cccc[n+]1CCc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.

What is the InChIKey of methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is HEBIICPOYSGHDT-HHHXNRCGSA-O. The full InChI is InChI=1S/C31H27F3N6O3/c1-4-23-9-5-6-14-38(23)15-13-21-16-20(18-35)11-12-25(21)27-26(28(41)43-3)19(2)39(29-36-37-30(42)40(27)29)24-10-7-8-22(17-24)31(32,33)34/h5-12,14,16-17,27H,4,13,15H2,1-3H3/p+1/t27-/m1/s1.

What are the key properties of methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 118576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).