[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate

C31H36F3N7O7S — CID 90217551

IUPAC[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)CCCS(=O)(=O)N(C)C.O=C[O-]
InChIInChI=1S/C30H34F3N7O5S.CH2O2/c1-19-25(27(41)45-6)26(39-28(35-36-29(39)42)38(19)23-10-7-9-22(16-23)30(31,32)33)24-12-11-20(17-34)15-21(24)18-40(4,5)13-8-14-46(43,44)37(2)3;2-1-3/h7,9-12,15-16,26H,8,13-14,18H2,1-6H3;1H,(H,2,3)
InChIKeyNKJRXDGYIKYGGA-UHFFFAOYSA-N
MW707.73 g/mol
LogP1.87
Rot. Bonds10

About [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate

[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate (PubChem CID 90217551) has the molecular formula C31H36F3N7O7S and a molecular weight of 707.73 g/mol. Its IUPAC name is [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate.

Molecular Properties

Compound Name[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate
PubChem CID90217551
Molecular FormulaC31H36F3N7O7S
Molecular Weight707.73 g/mol
Exact Mass707.23
IUPAC Name[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)CCCS(=O)(=O)N(C)C.O=C[O-]
InChIInChI=1S/C30H34F3N7O5S.CH2O2/c1-19-25(27(41)45-6)26(39-28(35-36-29(39)42)38(19)23-10-7-9-22(16-23)30(31,32)33)24-12-11-20(17-34)15-21(24)18-40(4,5)13-8-14-46(43,44)37(2)3;2-1-3/h7,9-12,15-16,26H,8,13-14,18H2,1-6H3;1H,(H,2,3)
InChIKeyNKJRXDGYIKYGGA-UHFFFAOYSA-N
XLogP1.87
TPSA181.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
[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
[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-(cyclopropylmethyl)-dimethylazanium formate
CID 90217495
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
benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium
CID 160996208
[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-[(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
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
[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-dimethyl-(1,3-thiazol-4-ylmethyl)azanium
CID 118129878
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-(oxan-4-ylmethyl)azanium formate
CID 90217259
methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 144648988

Frequently Asked Questions

What is the IUPAC name of [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate?
The IUPAC name of [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate (CID 90217551) is [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate.
What is the SMILES notation for [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate?
The canonical SMILES for [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)CCCS(=O)(=O)N(C)C.O=C[O-].
What is the InChIKey of [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate?
The InChIKey is NKJRXDGYIKYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O5S.CH2O2/c1-19-25(27(41)45-6)26(39-28(35-36-29(39)42)38(19)23-10-7-9-22(16-23)30(31,32)33)24-12-11-20(17-34)15-21(24)18-40(4,5)13-8-14-46(43,44)37(2)3;2-1-3/h7,9-12,15-16,26H,8,13-14,18H2,1-6H3;1H,(H,2,3).
What are the key properties of [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate?
[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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate has a molecular weight of 707.73 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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-[3-(dimethylsulfamoyl)propyl]-dimethylazanium formate is sourced from PubChem (CID 90217551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).