[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate

C29H31F3N6O6 — CID 90217187

About [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate

[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate (PubChem CID 90217187) has the molecular formula C29H31F3N6O6 and a molecular weight of 616.60 g/mol. Its IUPAC name is [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate.

Molecular Properties

• Compound Name: [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate
• PubChem CID: 90217187
• Molecular Formula: C29H31F3N6O6
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.23
• IUPAC Name: [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate
• SMILES: COCC[N+](C)(C)Cc1cc(C#N)ccc1C1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.O=C[O-]
• InChI: InChI=1S/C28H29F3N6O4.CH2O2/c1-17-23(25(38)41-5)24(22-10-9-18(15-32)13-19(22)16-37(2,3)11-12-40-4)36-26(33-34-27(36)39)35(17)21-8-6-7-20(14-21)28(29,30)31;2-1-3/h6-10,13-14,24H,11-12,16H2,1-5H3;1H,(H,2,3)
• InChIKey: VDHIFHWXTKMVBT-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 153.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate?

The IUPAC name of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate (CID 90217187) is [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate.

What is the SMILES notation for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate?

The canonical SMILES for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate is COCC[N+](C)(C)Cc1cc(C#N)ccc1C1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.O=C[O-].

What is the InChIKey of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate?

The InChIKey is VDHIFHWXTKMVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4.CH2O2/c1-17-23(25(38)41-5)24(22-10-9-18(15-32)13-19(22)16-37(2,3)11-12-40-4)36-26(33-34-27(36)39)35(17)21-8-6-7-20(14-21)28(29,30)31;2-1-3/h6-10,13-14,24H,11-12,16H2,1-5H3;1H,(H,2,3).

What are the key properties of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate?

[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate has a molecular weight of 616.60 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-(2-methoxyethyl)-dimethylazanium formate is sourced from PubChem (CID 90217187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).