2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate

C33H37F3N6O6 — CID 90217259

About 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate

2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate (PubChem CID 90217259) has the molecular formula C33H37F3N6O6 and a molecular weight of 670.69 g/mol. Its IUPAC name is 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate.

Molecular Properties

• Compound Name: 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate
• PubChem CID: 90217259
• Molecular Formula: C33H37F3N6O6
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.27
• IUPAC Name: 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)CC1CCOCC1.O=C[O-]
• InChI: InChI=1S/C32H35F3N6O4.CH2O2/c1-20-27(29(42)44-4)28(40-30(37-38-31(40)43)39(20)25-7-5-6-24(17-25)32(33,34)35)26-9-8-22(18-36)16-23(26)10-13-41(2,3)19-21-11-14-45-15-12-21;2-1-3/h5-9,16-17,21,28H,10-15,19H2,1-4H3;1H,(H,2,3)
• InChIKey: HKLLTGCAIDIKFD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 153.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	3.06
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 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate?

The IUPAC name of 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate (CID 90217259) is 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate.

What is the SMILES notation for 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate?

The canonical SMILES for 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)CC1CCOCC1.O=C[O-].

What is the InChIKey of 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate?

The InChIKey is HKLLTGCAIDIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O4.CH2O2/c1-20-27(29(42)44-4)28(40-30(37-38-31(40)43)39(20)25-7-5-6-24(17-25)32(33,34)35)26-9-8-22(18-36)16-23(26)10-13-41(2,3)19-21-11-14-45-15-12-21;2-1-3/h5-9,16-17,21,28H,10-15,19H2,1-4H3;1H,(H,2,3).

What are the key properties of 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate?

2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate has a molecular weight of 670.69 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethyl-dimethyl-(oxan-4-ylmethyl)azanium formate is sourced from PubChem (CID 90217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).