1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

C32H24FN7O — CID 138578195

About 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol

1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 138578195) has the molecular formula C32H24FN7O and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 138578195
• Molecular Formula: C32H24FN7O
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.20
• IUPAC Name: 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C32H24FN7O/c33-22-11-9-20(10-12-22)24-7-4-8-26-30(24)38-32(37-26)31-25-15-27(35-18-28(25)39-40-31)21-14-23(17-34-16-21)36-29(41)13-19-5-2-1-3-6-19/h1-12,14-18,29,36,41H,13H2,(H,37,38)(H,39,40)
• InChIKey: JURHJWBYLXZGIP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 138578195) is 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is OC(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The InChIKey is JURHJWBYLXZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN7O/c33-22-11-9-20(10-12-22)24-7-4-8-26-30(24)38-32(37-26)31-25-15-27(35-18-28(25)39-40-31)21-14-23(17-34-16-21)36-29(41)13-19-5-2-1-3-6-19/h1-12,14-18,29,36,41H,13H2,(H,37,38)(H,39,40).

What are the key properties of 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 541.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 138578195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).