[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-trimethylazanium;formic acid

C27H28F3N6O5+ — CID 90217305

About [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-trimethylazanium;formic acid

[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-trimethylazanium;formic acid (PubChem CID 90217305) has the molecular formula C27H28F3N6O5+ and a molecular weight of 573.55 g/mol. Its IUPAC name is [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-trimethylazanium;formic acid.

Molecular Properties

• Compound Name: [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-trimethylazanium;formic acid
• PubChem CID: 90217305
• Molecular Formula: C27H28F3N6O5+
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: [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-trimethylazanium;formic acid
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[N+](C)(C)C.O=CO
• InChI: InChI=1S/C26H25F3N6O3.CH2O2/c1-15-21(23(36)38-5)22(20-10-9-16(13-30)11-17(20)14-35(2,3)4)34-24(31-32-25(34)37)33(15)19-8-6-7-18(12-19)26(27,28)29;2-1-3/h6-12,22H,14H2,1-5H3;1H,(H,2,3)/p+1/t22-;/m1./s1
• InChIKey: NBCPUBPXSUFRHU-VZYDHVRKSA-O
• XLogP: 3.56
• TPSA: 141.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.56
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 [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-trimethylazanium;formic acid?

The IUPAC name of [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-trimethylazanium;formic acid (CID 90217305) is [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-trimethylazanium;formic acid.

What is the SMILES notation for [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-trimethylazanium;formic acid?

The canonical SMILES for [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-trimethylazanium;formic acid is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[N+](C)(C)C.O=CO.

What is the InChIKey of [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-trimethylazanium;formic acid?

The InChIKey is NBCPUBPXSUFRHU-VZYDHVRKSA-O. The full InChI is InChI=1S/C26H25F3N6O3.CH2O2/c1-15-21(23(36)38-5)22(20-10-9-16(13-30)11-17(20)14-35(2,3)4)34-24(31-32-25(34)37)33(15)19-8-6-7-18(12-19)26(27,28)29;2-1-3/h6-12,22H,14H2,1-5H3;1H,(H,2,3)/p+1/t22-;/m1./s1.

What are the key properties of [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-trimethylazanium;formic acid?

[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-trimethylazanium;formic acid has a molecular weight of 573.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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-trimethylazanium;formic acid is sourced from PubChem (CID 90217305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).