2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

C28H24FN7O — CID 139424240

About 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 139424240) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 139424240
• Molecular Formula: C28H24FN7O
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)nc45)nc23)c1
• InChI: InChI=1S/C28H24FN7O/c1-36(2)12-13-37-20-15-18(14-19(29)16-20)21-4-3-5-23-25(21)33-28(32-23)27-26-24(34-35-27)7-6-22(31-26)17-8-10-30-11-9-17/h3-11,14-16H,12-13H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: JKTCSZUCMUJSCN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 139424240) is 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)nc45)nc23)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is JKTCSZUCMUJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-36(2)12-13-37-20-15-18(14-19(29)16-20)21-4-3-5-23-25(21)33-28(32-23)27-26-24(34-35-27)7-6-22(31-26)17-8-10-30-11-9-17/h3-11,14-16H,12-13H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 493.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 139424240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).