[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-ethyl-dimethylazanium formate

C28H29F3N6O5 — CID 90217242

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-ethyl-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-ethyl-dimethylazanium formate (PubChem CID 90217242) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 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-ethyl-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-ethyl-dimethylazanium formate
• PubChem CID: 90217242
• Molecular Formula: C28H29F3N6O5
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.22
• 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-ethyl-dimethylazanium formate
• SMILES: CC[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/C27H27F3N6O3.CH2O2/c1-6-36(3,4)15-18-12-17(14-31)10-11-21(18)23-22(24(37)39-5)16(2)34(25-32-33-26(38)35(23)25)20-9-7-8-19(13-20)27(28,29)30;2-1-3/h7-13,23H,6,15H2,1-5H3;1H,(H,2,3)
• InChIKey: YRGFASZADDPCAO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 144.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethyl-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-ethyl-dimethylazanium formate (CID 90217242) 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-ethyl-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-ethyl-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-ethyl-dimethylazanium formate is CC[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-ethyl-dimethylazanium formate?

The InChIKey is YRGFASZADDPCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3.CH2O2/c1-6-36(3,4)15-18-12-17(14-31)10-11-21(18)23-22(24(37)39-5)16(2)34(25-32-33-26(38)35(23)25)20-9-7-8-19(13-20)27(28,29)30;2-1-3/h7-13,23H,6,15H2,1-5H3;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-ethyl-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-ethyl-dimethylazanium formate has a molecular weight of 586.57 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-ethyl-dimethylazanium formate is sourced from PubChem (CID 90217242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).