1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

C31H28N6OS — CID 137041440

About 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137041440) has the molecular formula C31H28N6OS and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137041440
• Molecular Formula: C31H28N6OS
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.20
• IUPAC Name: 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H28N6OS/c1-19(38)28-8-9-29(39-28)23-6-5-7-26-24(23)14-27(34-26)30-25-13-22(17-33-31(25)36-35-30)21-12-20(15-32-16-21)18-37-10-3-2-4-11-37/h5-9,12-17,34H,2-4,10-11,18H2,1H3,(H,33,35,36)
• InChIKey: VLQIHPLDRYDXDP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137041440) is 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)s1.

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

The InChIKey is VLQIHPLDRYDXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6OS/c1-19(38)28-8-9-29(39-28)23-6-5-7-26-24(23)14-27(34-26)30-25-13-22(17-33-31(25)36-35-30)21-12-20(15-32-16-21)18-37-10-3-2-4-11-37/h5-9,12-17,34H,2-4,10-11,18H2,1H3,(H,33,35,36).

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

1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 532.67 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).