[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H18ClFN4O3S — CID 55476758

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55476758) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 55476758
• Molecular Formula: C22H18ClFN4O3S
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.08
• IUPAC Name: [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: CC(C)n1ncc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3F)cc(-c3cccs3)nc21
• InChI: InChI=1S/C22H18ClFN4O3S/c1-12(2)28-21-15(10-25-28)14(9-18(27-21)19-4-3-7-32-19)22(30)31-11-20(29)26-17-8-13(23)5-6-16(17)24/h3-10,12H,11H2,1-2H3,(H,26,29)
• InChIKey: HDJGNKGTWHEUDA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 55476758) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)n1ncc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3F)cc(-c3cccs3)nc21.

What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is HDJGNKGTWHEUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-12(2)28-21-15(10-25-28)14(9-18(27-21)19-4-3-7-32-19)22(30)31-11-20(29)26-17-8-13(23)5-6-16(17)24/h3-10,12H,11H2,1-2H3,(H,26,29).

What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 472.93 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55476758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).