5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine

C35H37FN8O — CID 138578207

About 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine

5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine (PubChem CID 138578207) has the molecular formula C35H37FN8O and a molecular weight of 604.73 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine
• PubChem CID: 138578207
• Molecular Formula: C35H37FN8O
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.31
• IUPAC Name: 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine
• SMILES: CCCCCNc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C35H37FN8O/c1-2-3-4-10-38-26-16-24(20-37-21-26)31-19-29-32(22-39-31)42-43-34(29)35-40-30-9-7-8-28(33(30)41-35)23-15-25(36)18-27(17-23)45-14-13-44-11-5-6-12-44/h7-9,15-22,38H,2-6,10-14H2,1H3,(H,40,41)(H,42,43)
• InChIKey: LOSKZVVBCXHFGD-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine (CID 138578207) is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine is CCCCCNc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is LOSKZVVBCXHFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O/c1-2-3-4-10-38-26-16-24(20-37-21-26)31-19-29-32(22-39-31)42-43-34(29)35-40-30-9-7-8-28(33(30)41-35)23-15-25(36)18-27(17-23)45-14-13-44-11-5-6-12-44/h7-9,15-22,38H,2-6,10-14H2,1H3,(H,40,41)(H,42,43).

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

5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine has a molecular weight of 604.73 g/mol, XLogP of 7.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pentylpyridin-3-amine is sourced from PubChem (CID 138578207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).