2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate

C32H31F3N8O5 — CID 159347444

About 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate

2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate (PubChem CID 159347444) has the molecular formula C32H31F3N8O5 and a molecular weight of 664.65 g/mol. Its IUPAC name is 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate.

Molecular Properties

• Compound Name: 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate
• PubChem CID: 159347444
• Molecular Formula: C32H31F3N8O5
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.24
• IUPAC Name: 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[N+](C)(C)Cc1ncccn1.O=C[O-]
• InChI: InChI=1S/C31H29F3N8O3.CH2O2/c1-19-26(28(43)45-4)27(41-29(38-39-30(41)44)40(19)23-8-5-7-22(16-23)31(32,33)34)24-10-9-20(17-35)15-21(24)11-14-42(2,3)18-25-36-12-6-13-37-25;2-1-3/h5-10,12-13,15-16,27H,11,14,18H2,1-4H3;1H,(H,2,3)/t27-;/m1./s1
• InChIKey: LGXFUDXCSWCPMX-HZPIKELBSA-N
• XLogP: 2.63
• TPSA: 169.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate?

The IUPAC name of 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate (CID 159347444) is 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate.

What is the SMILES notation for 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate?

The canonical SMILES for 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[N+](C)(C)Cc1ncccn1.O=C[O-].

What is the InChIKey of 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate?

The InChIKey is LGXFUDXCSWCPMX-HZPIKELBSA-N. The full InChI is InChI=1S/C31H29F3N8O3.CH2O2/c1-19-26(28(43)45-4)27(41-29(38-39-30(41)44)40(19)23-8-5-7-22(16-23)31(32,33)34)24-10-9-20(17-35)15-21(24)11-14-42(2,3)18-25-36-12-6-13-37-25;2-1-3/h5-10,12-13,15-16,27H,11,14,18H2,1-4H3;1H,(H,2,3)/t27-;/m1./s1.

What are the key properties of 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate?

2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate has a molecular weight of 664.65 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethyl-dimethyl-(pyrimidin-2-ylmethyl)azanium formate is sourced from PubChem (CID 159347444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).