butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid

C30H34F3N6O5+ — CID 90217482

About butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid

butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid (PubChem CID 90217482) has the molecular formula C30H34F3N6O5+ and a molecular weight of 615.63 g/mol. Its IUPAC name is butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid.

Molecular Properties

• Compound Name: butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid
• PubChem CID: 90217482
• Molecular Formula: C30H34F3N6O5+
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.25
• IUPAC Name: butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid
• SMILES: CCCC[N+](C)(C)Cc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.O=CO
• InChI: InChI=1S/C29H31F3N6O3.CH2O2/c1-6-7-13-38(3,4)17-20-14-19(16-33)11-12-23(20)25-24(26(39)41-5)18(2)36(27-34-35-28(40)37(25)27)22-10-8-9-21(15-22)29(30,31)32;2-1-3/h8-12,14-15,25H,6-7,13,17H2,1-5H3;1H,(H,2,3)/p+1/t25-;/m1./s1
• InChIKey: KBWRWFSHKRVYCJ-VQIWEWKSSA-O
• XLogP: 4.73
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid?

The IUPAC name of butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid (CID 90217482) is butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid.

What is the SMILES notation for butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid?

The canonical SMILES for butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid is CCCC[N+](C)(C)Cc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.O=CO.

What is the InChIKey of butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid?

The InChIKey is KBWRWFSHKRVYCJ-VQIWEWKSSA-O. The full InChI is InChI=1S/C29H31F3N6O3.CH2O2/c1-6-7-13-38(3,4)17-20-14-19(16-33)11-12-23(20)25-24(26(39)41-5)18(2)36(27-34-35-28(40)37(25)27)22-10-8-9-21(15-22)29(30,31)32;2-1-3/h8-12,14-15,25H,6-7,13,17H2,1-5H3;1H,(H,2,3)/p+1/t25-;/m1./s1.

What are the key properties of butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid?

butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid has a molecular weight of 615.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[[5-cyano-2-[(5R)-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]-dimethylazanium;formic acid is sourced from PubChem (CID 90217482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).