[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate

C23H21F3N8O4 — CID 69296546

About [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate

[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 69296546) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 69296546
• Molecular Formula: C23H21F3N8O4
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.16
• IUPAC Name: [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3cccc(OC(=O)C(F)(F)F)c3)ncc(C(=O)N3CCC(N)C3)c21
• InChI: InChI=1S/C23H21F3N8O4/c1-2-34-18-14(21(35)33-7-6-12(27)10-33)9-29-15(16(18)30-20(34)17-19(28)32-38-31-17)11-4-3-5-13(8-11)37-22(36)23(24,25)26/h3-5,8-9,12H,2,6-7,10,27H2,1H3,(H2,28,32)
• InChIKey: PFDOUOVKZDYFAL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 69296546) is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3cccc(OC(=O)C(F)(F)F)c3)ncc(C(=O)N3CCC(N)C3)c21.

What is the InChIKey of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is PFDOUOVKZDYFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c1-2-34-18-14(21(35)33-7-6-12(27)10-33)9-29-15(16(18)30-20(34)17-19(28)32-38-31-17)11-4-3-5-13(8-11)37-22(36)23(24,25)26/h3-5,8-9,12H,2,6-7,10,27H2,1H3,(H2,28,32).

What are the key properties of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate?

[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 530.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopyrrolidine-1-carbonyl)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69296546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).