3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

C36H36FN7O2 — CID 137041688

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137041688) has the molecular formula C36H36FN7O2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137041688
• Molecular Formula: C36H36FN7O2
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.29
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C36H36FN7O2/c37-26-14-23(15-28(18-26)45-13-12-44-10-1-2-11-44)30-4-3-5-33-31(30)19-34(41-33)35-32-17-25(21-40-36(32)43-42-35)24-16-29(22-39-20-24)46-27-6-8-38-9-7-27/h3-5,14-22,27,38,41H,1-2,6-13H2,(H,40,42,43)
• InChIKey: YEYWNDUPKOVHMX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 103.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (CID 137041688) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is YEYWNDUPKOVHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O2/c37-26-14-23(15-28(18-26)45-13-12-44-10-1-2-11-44)30-4-3-5-33-31(30)19-34(41-33)35-32-17-25(21-40-36(32)43-42-35)24-16-29(22-39-20-24)46-27-6-8-38-9-7-27/h3-5,14-22,27,38,41H,1-2,6-13H2,(H,40,42,43).

What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 617.73 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137041688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).