[2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C26H23F3N6O5 — CID 170161924

About [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 170161924) has the molecular formula C26H23F3N6O5 and a molecular weight of 556.50 g/mol. Its IUPAC name is [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 170161924
• Molecular Formula: C26H23F3N6O5
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.17
• IUPAC Name: [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5[nH]cnc5n4)ccc3C2=O)C(=O)N1OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H23F3N6O5/c27-26(28,29)25(39)40-35-20(36)6-5-19(24(35)38)34-12-15-9-14(3-4-17(15)23(34)37)18-10-16(11-33-7-1-2-8-33)21-22(32-18)31-13-30-21/h3-4,9-10,13,19H,1-2,5-8,11-12H2,(H,30,31,32)
• InChIKey: WAWSDZSHJMKRPG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 170161924) is [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5[nH]cnc5n4)ccc3C2=O)C(=O)N1OC(=O)C(F)(F)F.

What is the InChIKey of [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is WAWSDZSHJMKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O5/c27-26(28,29)25(39)40-35-20(36)6-5-19(24(35)38)34-12-15-9-14(3-4-17(15)23(34)37)18-10-16(11-33-7-1-2-8-33)21-22(32-18)31-13-30-21/h3-4,9-10,13,19H,1-2,5-8,11-12H2,(H,30,31,32).

What are the key properties of [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

[2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 556.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dioxo-3-[3-oxo-6-[7-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170161924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).