2-[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-(3-methoxypropyl)-methylazaniumyl]acetate

C32H35F3N6O6 — CID 162592830

IUPAC2-[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-(3-methoxypropyl)-methylazaniumyl]acetate
SMILESCOCCC[N+](C)(CCCc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21)CC(=O)[O-]
InChIInChI=1S/C32H35F3N6O6/c1-20-27(29(44)47-4)28(40-30(37-38-31(40)45)39(20)24-10-5-9-23(17-24)32(33,34)35)25-12-11-21(18-36)16-22(25)8-6-13-41(2,19-26(42)43)14-7-15-46-3/h5,9-12,16-17,28H,6-8,13-15,19H2,1-4H3,(H-,38,42,43,45)/t28-,41?/m1/s1
InChIKeyXFQYBYAQRYZPRW-MEUHZGSUSA-N
MW656.66 g/mol
LogP2.82
Rot. Bonds13

About 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate

2-[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-(3-methoxypropyl)-methylazaniumyl]acetate (PubChem CID 162592830) has the molecular formula C32H35F3N6O6 and a molecular weight of 656.66 g/mol. Its IUPAC name is 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate.

Molecular Properties

Compound Name2-[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-(3-methoxypropyl)-methylazaniumyl]acetate
PubChem CID162592830
Molecular FormulaC32H35F3N6O6
Molecular Weight656.66 g/mol
Exact Mass656.26
IUPAC Name2-[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-(3-methoxypropyl)-methylazaniumyl]acetate
SMILESCOCCC[N+](C)(CCCc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21)CC(=O)[O-]
InChIInChI=1S/C32H35F3N6O6/c1-20-27(29(44)47-4)28(40-30(37-38-31(40)45)39(20)24-10-5-9-23(17-24)32(33,34)35)25-12-11-21(18-36)16-22(25)8-6-13-41(2,19-26(42)43)14-7-15-46-3/h5,9-12,16-17,28H,6-8,13-15,19H2,1-4H3,(H-,38,42,43,45)/t28-,41?/m1/s1
InChIKeyXFQYBYAQRYZPRW-MEUHZGSUSA-N
XLogP2.82
TPSA153.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate with MolForge

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Related Compounds

[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]methyl-(2-methoxyethyl)-dimethylazanium formate
CID 90217187
methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217380
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-trimethylazanium;methanesulfonate
CID 90217385
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
[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
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
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-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride
CID 118129921
[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]methyl-ethyl-dimethylazanium formate
CID 90217242
methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
CID 90217381
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
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
methyl 5-[2-[4-(1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217586

Frequently Asked Questions

What is the IUPAC name of 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate?
The IUPAC name of 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate (CID 162592830) is 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate.
What is the SMILES notation for 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate?
The canonical SMILES for 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate is COCCC[N+](C)(CCCc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21)CC(=O)[O-].
What is the InChIKey of 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate?
The InChIKey is XFQYBYAQRYZPRW-MEUHZGSUSA-N. The full InChI is InChI=1S/C32H35F3N6O6/c1-20-27(29(44)47-4)28(40-30(37-38-31(40)45)39(20)24-10-5-9-23(17-24)32(33,34)35)25-12-11-21(18-36)16-22(25)8-6-13-41(2,19-26(42)43)14-7-15-46-3/h5,9-12,16-17,28H,6-8,13-15,19H2,1-4H3,(H-,38,42,43,45)/t28-,41?/m1/s1.
What are the key properties of 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate?
2-[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-(3-methoxypropyl)-methylazaniumyl]acetate has a molecular weight of 656.66 g/mol, XLogP of 2.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-(3-methoxypropyl)-methylazaniumyl]acetate is sourced from PubChem (CID 162592830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).