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-(pyrazin-2-ylmethyl)azanium

C31H30F3N8O3+ — CID 118129938

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-(pyrazin-2-ylmethyl)azanium

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-(pyrazin-2-ylmethyl)azanium (PubChem CID 118129938) has the molecular formula C31H30F3N8O3+ and a molecular weight of 619.63 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-(pyrazin-2-ylmethyl)azanium.

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-(pyrazin-2-ylmethyl)azanium
• PubChem CID: 118129938
• Molecular Formula: C31H30F3N8O3+
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.24
• 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-(pyrazin-2-ylmethyl)azanium
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)Cc1cnccn1
• InChI: InChI=1S/C31H29F3N8O3/c1-19-26(28(43)45-4)27(41-29(38-39-30(41)44)40(19)24-7-5-6-22(15-24)31(32,33)34)25-9-8-20(16-35)14-21(25)10-13-42(2,3)18-23-17-36-11-12-37-23/h5-9,11-12,14-15,17,27H,10,13,18H2,1-4H3/p+1
• InChIKey: NMGSLTBXAKQXLA-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 129.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(pyrazin-2-ylmethyl)azanium?

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-(pyrazin-2-ylmethyl)azanium (CID 118129938) 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-(pyrazin-2-ylmethyl)azanium.

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-(pyrazin-2-ylmethyl)azanium?

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-(pyrazin-2-ylmethyl)azanium is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)Cc1cnccn1.

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-(pyrazin-2-ylmethyl)azanium?

The InChIKey is NMGSLTBXAKQXLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29F3N8O3/c1-19-26(28(43)45-4)27(41-29(38-39-30(41)44)40(19)24-7-5-6-22(15-24)31(32,33)34)25-9-8-20(16-35)14-21(25)10-13-42(2,3)18-23-17-36-11-12-37-23/h5-9,11-12,14-15,17,27H,10,13,18H2,1-4H3/p+1.

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-(pyrazin-2-ylmethyl)azanium?

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-(pyrazin-2-ylmethyl)azanium has a molecular weight of 619.63 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(pyrazin-2-ylmethyl)azanium is sourced from PubChem (CID 118129938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).