[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

C23H21ClF3N8O4+ — CID 87771806

About [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87771806) has the molecular formula C23H21ClF3N8O4+ and a molecular weight of 565.92 g/mol. Its IUPAC name is [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87771806
• Molecular Formula: C23H21ClF3N8O4+
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.13
• IUPAC Name: [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC[N+]1(OC(=O)C(F)(F)F)C(c2nonc2N)=Nc2c(-c3cccc(Cl)c3)ncc(C(=O)NN3CCCC3)c21
• InChI: InChI=1S/C23H20ClF3N8O4/c1-2-35(38-22(37)23(25,26)27)18-14(21(36)31-34-8-3-4-9-34)11-29-15(12-6-5-7-13(24)10-12)16(18)30-20(35)17-19(28)33-39-32-17/h5-7,10-11H,2-4,8-9H2,1H3,(H2-,28,31,33,36)/p+1
• InChIKey: NARUWBMFKMESGQ-UHFFFAOYSA-O
• XLogP: 3.55
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87771806) is [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is CC[N+]1(OC(=O)C(F)(F)F)C(c2nonc2N)=Nc2c(-c3cccc(Cl)c3)ncc(C(=O)NN3CCCC3)c21.

What is the InChIKey of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is NARUWBMFKMESGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClF3N8O4/c1-2-35(38-22(37)23(25,26)27)18-14(21(36)31-34-8-3-4-9-34)11-29-15(12-6-5-7-13(24)10-12)16(18)30-20(35)17-19(28)33-39-32-17/h5-7,10-11H,2-4,8-9H2,1H3,(H2-,28,31,33,36)/p+1.

What are the key properties of [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 565.92 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethyl-7-(pyrrolidin-1-ylcarbamoyl)imidazo[4,5-c]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87771806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).