Molecules/2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium
2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium
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-trimethylazanium
Molecular Identity
2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium
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-trimethylazanium
PubChem CID: 76285164
2D Structure
Properties
C27H28F3N6O3+
Molecular Formula
541.50
Molecular Weight
g/mol
541.2175
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
98
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C(N2C(=O)NN=C2N1C3=CC=CC(=C3)C(F)(F)F)C4=C(C=C(C=C4)C#N)CC[N+](C)(C)C)C(=O)OCIsomeric SMILES
SMILES: CC1=C([C@H](N2C(=O)NN=C2N1C3=CC=CC(=C3)C(F)(F)F)C4=C(C=C(C=C4)C#N)CC[N+](C)(C)C)C(=O)OCSynonyms(19)
1613620-10-200174624E2(R)-2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium(R)-2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium ion2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminiumBenzeneethanaminium, 5-cyano-N,N,N-trimethyl-2-((5R)-2,3,5,8-tetrahydro-6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo(4,3-a)pyrimidin-5-yl)-A1JN2CHF-6333 CATIONorb2815430SCHEMBL15836621GTPL14269CHF6333IHTRPSMRGYWUIM-HSZRJFAPSA-OCHF 6333UNII-00174624E2
Data from PubChem (NCBI)
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Molecular Structure
2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium
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Drug Network
Trials and conditions connected to 2-(5-Cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-N,N,N-trimethylethanaminium
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