3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine

C30H32FN7O — CID 136943275

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136943275) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136943275
• Molecular Formula: C30H32FN7O
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)nc23)c1
• InChI: InChI=1S/C30H32FN7O/c31-21-14-20(15-22(16-21)39-13-12-38-10-1-2-11-38)23-4-3-5-25-28(23)35-30(34-25)29-24-17-26(19-6-8-32-9-7-19)33-18-27(24)36-37-29/h3-5,14-19,32H,1-2,6-13H2,(H,34,35)(H,36,37)
• InChIKey: GNBHKHVUFQLMJT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine (CID 136943275) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)nc23)c1.

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

The InChIKey is GNBHKHVUFQLMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c31-21-14-20(15-22(16-21)39-13-12-38-10-1-2-11-38)23-4-3-5-25-28(23)35-30(34-25)29-24-17-26(19-6-8-32-9-7-19)33-18-27(24)36-37-29/h3-5,14-19,32H,1-2,6-13H2,(H,34,35)(H,36,37).

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 525.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136943275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).