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

C36H34F3N7O — CID 137041704

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137041704) has the molecular formula C36H34F3N7O and a molecular weight of 637.71 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137041704
• Molecular Formula: C36H34F3N7O
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.28
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
• InChI: InChI=1S/C36H34F3N7O/c37-27-13-24(14-28(16-27)47-11-10-45-7-1-2-8-45)29-4-3-5-32-30(29)17-33(42-32)34-31-15-26(20-41-35(31)44-43-34)25-12-23(18-40-19-25)21-46-9-6-36(38,39)22-46/h3-5,12-20,42H,1-2,6-11,21-22H2,(H,41,43,44)
• InChIKey: ZHYLWYNSAJBJHD-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 85.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 137041704) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.

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

The InChIKey is ZHYLWYNSAJBJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O/c37-27-13-24(14-28(16-27)47-11-10-45-7-1-2-8-45)29-4-3-5-32-30(29)17-33(42-32)34-31-15-26(20-41-35(31)44-43-34)25-12-23(18-40-19-25)21-46-9-6-36(38,39)22-46/h3-5,12-20,42H,1-2,6-11,21-22H2,(H,41,43,44).

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 637.71 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137041704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).