methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

C32H29F3N6O6 — CID 90217360

IUPACmethyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCC[n+]1cccc(CO)c1.O=C[O-]
InChIInChI=1S/C31H27F3N6O4.CH2O2/c1-19-26(28(42)44-2)27(40-29(36-37-30(40)43)39(19)24-9-3-8-23(15-24)31(32,33)34)25-11-10-20(16-35)14-22(25)7-5-13-38-12-4-6-21(17-38)18-41;2-1-3/h3-4,6,8-12,14-15,17,27,41H,5,7,13,18H2,1-2H3;1H,(H,2,3)
InChIKeyYNJOEYGHVFXXSN-UHFFFAOYSA-N
MW650.61 g/mol
LogP2.43
Rot. Bonds8

About methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (PubChem CID 90217360) has the molecular formula C32H29F3N6O6 and a molecular weight of 650.61 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.

Molecular Properties

Compound Namemethyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
PubChem CID90217360
Molecular FormulaC32H29F3N6O6
Molecular Weight650.61 g/mol
Exact Mass650.21
IUPAC Namemethyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCC[n+]1cccc(CO)c1.O=C[O-]
InChIInChI=1S/C31H27F3N6O4.CH2O2/c1-19-26(28(42)44-2)27(40-29(36-37-30(40)43)39(19)24-9-3-8-23(15-24)31(32,33)34)25-11-10-20(16-35)14-22(25)7-5-13-38-12-4-6-21(17-38)18-41;2-1-3/h3-4,6,8-12,14-15,17,27,41H,5,7,13,18H2,1-2H3;1H,(H,2,3)
InChIKeyYNJOEYGHVFXXSN-UHFFFAOYSA-N
XLogP2.43
TPSA168.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate with MolForge

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Related Compounds

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
methyl 5-[4-cyano-2-[2-(3-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217247
4-methylbenzenesulfonate;methyl (5R)-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
CID 169429358
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-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217268
[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
4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217286
methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
CID 118129792
methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
CID 118576440
[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
[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
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?
The IUPAC name of methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (CID 90217360) is methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.
What is the SMILES notation for methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?
The canonical SMILES for methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCC[n+]1cccc(CO)c1.O=C[O-].
What is the InChIKey of methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?
The InChIKey is YNJOEYGHVFXXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4.CH2O2/c1-19-26(28(42)44-2)27(40-29(36-37-30(40)43)39(19)24-9-3-8-23(15-24)31(32,33)34)25-11-10-20(16-35)14-22(25)7-5-13-38-12-4-6-21(17-38)18-41;2-1-3/h3-4,6,8-12,14-15,17,27,41H,5,7,13,18H2,1-2H3;1H,(H,2,3).
What are the key properties of methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate?
methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate has a molecular weight of 650.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is sourced from PubChem (CID 90217360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).