[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate

C24H34ClF3N6O4 — CID 44548148

About [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 44548148) has the molecular formula C24H34ClF3N6O4 and a molecular weight of 563.02 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 44548148
• Molecular Formula: C24H34ClF3N6O4
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.23
• IUPAC Name: [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H33ClN6O2.C2HF3O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15;3-2(4,5)1(6)7/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30);(H,6,7)/t16-;/m0./s1
• InChIKey: CUKNKVMWXIPEGT-NTISSMGPSA-N
• XLogP: 2.21
• TPSA: 156.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate (CID 44548148) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate is CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is CUKNKVMWXIPEGT-NTISSMGPSA-N. The full InChI is InChI=1S/C22H33ClN6O2.C2HF3O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15;3-2(4,5)1(6)7/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30);(H,6,7)/t16-;/m0./s1.

What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate?

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 563.02 g/mol, XLogP of 2.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 44548148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).