[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-(cyclopropylmethyl)-dimethylazanium formate

C30H31F3N6O5 — CID 90217495

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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-dimethylazanium formate (PubChem CID 90217495) has the molecular formula C30H31F3N6O5 and a molecular weight of 612.61 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-dimethylazanium formate
• PubChem CID: 90217495
• Molecular Formula: C30H31F3N6O5
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.23
• 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-(cyclopropylmethyl)-dimethylazanium formate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)CC1CC1.O=C[O-]
• InChI: InChI=1S/C29H29F3N6O3.CH2O2/c1-17-24(26(39)41-4)25(23-11-10-19(14-33)12-20(23)16-38(2,3)15-18-8-9-18)37-27(34-35-28(37)40)36(17)22-7-5-6-21(13-22)29(30,31)32;2-1-3/h5-7,10-13,18,25H,8-9,15-16H2,1-4H3;1H,(H,2,3)
• InChIKey: GXLGVXGRHOALRI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 144.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	3.00
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-dimethylazanium formate (CID 90217495) 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-dimethylazanium formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)CC1CC1.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-(cyclopropylmethyl)-dimethylazanium formate?

The InChIKey is GXLGVXGRHOALRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3.CH2O2/c1-17-24(26(39)41-4)25(23-11-10-19(14-33)12-20(23)16-38(2,3)15-18-8-9-18)37-27(34-35-28(37)40)36(17)22-7-5-6-21(13-22)29(30,31)32;2-1-3/h5-7,10-13,18,25H,8-9,15-16H2,1-4H3;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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-dimethylazanium formate has a molecular weight of 612.61 g/mol, XLogP of 3.00, 7 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-(cyclopropylmethyl)-dimethylazanium formate is sourced from PubChem (CID 90217495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).