[2-[1-[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]cyclopropyl]-trimethylazanium formate

C32H35F3N6O5 — CID 122506086

About [2-[1-[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]cyclopropyl]-trimethylazanium formate

[2-[1-[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]cyclopropyl]-trimethylazanium formate (PubChem CID 122506086) has the molecular formula C32H35F3N6O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is [2-[1-[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]cyclopropyl]-trimethylazanium formate.

Molecular Properties

• Compound Name: [2-[1-[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]cyclopropyl]-trimethylazanium formate
• PubChem CID: 122506086
• Molecular Formula: C32H35F3N6O5
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.26
• IUPAC Name: [2-[1-[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]cyclopropyl]-trimethylazanium formate
• SMILES: CCC(c1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21)C1CC1[N+](C)(C)C.O=C[O-]
• InChI: InChI=1S/C31H33F3N6O3.CH2O2/c1-7-21(24-15-25(24)40(3,4)5)23-13-18(16-35)11-12-22(23)27-26(28(41)43-6)17(2)38(29-36-37-30(42)39(27)29)20-10-8-9-19(14-20)31(32,33)34;2-1-3/h8-14,21,24-25,27H,7,15H2,1-6H3;1H,(H,2,3)/t21?,24?,25?,27-;/m1./s1
• InChIKey: AUAZNYAMTHLXTJ-CLDHUUIBSA-N
• XLogP: 3.60
• TPSA: 144.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-[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]cyclopropyl]-trimethylazanium formate?

The IUPAC name of [2-[1-[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]cyclopropyl]-trimethylazanium formate (CID 122506086) is [2-[1-[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]cyclopropyl]-trimethylazanium formate.

What is the SMILES notation for [2-[1-[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]cyclopropyl]-trimethylazanium formate?

The canonical SMILES for [2-[1-[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]cyclopropyl]-trimethylazanium formate is CCC(c1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21)C1CC1[N+](C)(C)C.O=C[O-].

What is the InChIKey of [2-[1-[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]cyclopropyl]-trimethylazanium formate?

The InChIKey is AUAZNYAMTHLXTJ-CLDHUUIBSA-N. The full InChI is InChI=1S/C31H33F3N6O3.CH2O2/c1-7-21(24-15-25(24)40(3,4)5)23-13-18(16-35)11-12-22(23)27-26(28(41)43-6)17(2)38(29-36-37-30(42)39(27)29)20-10-8-9-19(14-20)31(32,33)34;2-1-3/h8-14,21,24-25,27H,7,15H2,1-6H3;1H,(H,2,3)/t21?,24?,25?,27-;/m1./s1.

What are the key properties of [2-[1-[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]cyclopropyl]-trimethylazanium formate?

[2-[1-[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]cyclopropyl]-trimethylazanium formate has a molecular weight of 640.66 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[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]cyclopropyl]-trimethylazanium formate is sourced from PubChem (CID 122506086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).