3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid

C32H38F3N6O7S+ — CID 90217617

About 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid

3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid (PubChem CID 90217617) has the molecular formula C32H38F3N6O7S+ and a molecular weight of 707.75 g/mol. Its IUPAC name is 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid.

Molecular Properties

• Compound Name: 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid
• PubChem CID: 90217617
• Molecular Formula: C32H38F3N6O7S+
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.25
• IUPAC Name: 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;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)cc1CCC[N+](C)(C)CCCS(C)(=O)=O.O=CO
• InChI: InChI=1S/C31H35F3N6O5S.CH2O2/c1-20-26(28(41)45-4)27(39-29(36-37-30(39)42)38(20)24-11-6-10-23(18-24)31(32,33)34)25-13-12-21(19-35)17-22(25)9-7-14-40(2,3)15-8-16-46(5,43)44;2-1-3/h6,10-13,17-18,27H,7-9,14-16H2,1-5H3;1H,(H,2,3)/p+1/t27-;/m1./s1
• InChIKey: RXOALEPFGDTXSJ-HZPIKELBSA-O
• XLogP: 3.79
• TPSA: 175.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
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 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid?

The IUPAC name of 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid (CID 90217617) is 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid.

What is the SMILES notation for 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid?

The canonical SMILES for 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;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)cc1CCC[N+](C)(C)CCCS(C)(=O)=O.O=CO.

What is the InChIKey of 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid?

The InChIKey is RXOALEPFGDTXSJ-HZPIKELBSA-O. The full InChI is InChI=1S/C31H35F3N6O5S.CH2O2/c1-20-26(28(41)45-4)27(39-29(36-37-30(39)42)38(20)24-11-6-10-23(18-24)31(32,33)34)25-13-12-21(19-35)17-22(25)9-7-14-40(2,3)15-8-16-46(5,43)44;2-1-3/h6,10-13,17-18,27H,7-9,14-16H2,1-5H3;1H,(H,2,3)/p+1/t27-;/m1./s1.

What are the key properties of 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid?

3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid has a molecular weight of 707.75 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]propyl-dimethyl-(3-methylsulfonylpropyl)azanium;formic acid is sourced from PubChem (CID 90217617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).