3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C27H22FN7O — CID 137109568

About 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 137109568) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
• PubChem CID: 137109568
• Molecular Formula: C27H22FN7O
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C27H22FN7O/c1-2-29-12-15-8-17(14-30-13-15)21-6-7-23-25(31-21)26(35-34-23)27-32-22-5-3-4-20(24(22)33-27)16-9-18(28)11-19(36)10-16/h3-11,13-14,29,36H,2,12H2,1H3,(H,32,33)(H,34,35)
• InChIKey: KPTGFXUSYDKVLL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?

The IUPAC name of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 137109568) is 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

What is the SMILES notation for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?

The canonical SMILES for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3n2)c1.

What is the InChIKey of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?

The InChIKey is KPTGFXUSYDKVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-2-29-12-15-8-17(14-30-13-15)21-6-7-23-25(31-21)26(35-34-23)27-32-22-5-3-4-20(24(22)33-27)16-9-18(28)11-19(36)10-16/h3-11,13-14,29,36H,2,12H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?

3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 479.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 137109568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).