1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

C24H16N6OS — CID 138603156

About 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 138603156) has the molecular formula C24H16N6OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 138603156
• Molecular Formula: C24H16N6OS
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.11
• IUPAC Name: 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6ccncc6)cc45)cc23)s1
• InChI: InChI=1S/C24H16N6OS/c1-13(31)21-2-3-22(32-21)15-6-9-26-24-16(15)10-19(28-24)23-17-11-18(14-4-7-25-8-5-14)27-12-20(17)29-30-23/h2-12H,1H3,(H,26,28)(H,29,30)
• InChIKey: KMQMDRGQDCWVQC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 138603156) is 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6ccncc6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is KMQMDRGQDCWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6OS/c1-13(31)21-2-3-22(32-21)15-6-9-26-24-16(15)10-19(28-24)23-17-11-18(14-4-7-25-8-5-14)27-12-20(17)29-30-23/h2-12H,1H3,(H,26,28)(H,29,30).

What are the key properties of 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 436.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 138603156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).