[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C23H24F3N5O4 — CID 26179723

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 26179723) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 26179723
• Molecular Formula: C23H24F3N5O4
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.18
• IUPAC Name: [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CC(C)c1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c2cnn(C(C)C)c2n1
• InChI: InChI=1S/C23H24F3N5O4/c1-11(2)17-7-13(14-8-28-31(12(3)4)22(14)30-17)23(34)35-10-19(33)27-9-18(32)29-16-6-5-15(24)20(25)21(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,27,33)(H,29,32)
• InChIKey: BXAZEGJEKUJTAW-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 26179723) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c2cnn(C(C)C)c2n1.

What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is BXAZEGJEKUJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-11(2)17-7-13(14-8-28-31(12(3)4)22(14)30-17)23(34)35-10-19(33)27-9-18(32)29-16-6-5-15(24)20(25)21(16)26/h5-8,11-12H,9-10H2,1-4H3,(H,27,33)(H,29,32).

What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 26179723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).