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

C31H23FN8O — CID 137230382

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

1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 137230382) has the molecular formula C31H23FN8O and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 137230382
• Molecular Formula: C31H23FN8O
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
• SMILES: OC(Cc1ccccc1)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C31H23FN8O/c32-27-26-24(17-35-28(27)20-14-21(16-34-15-20)36-25(41)13-18-5-2-1-3-6-18)39-40-30(26)31-37-23-8-4-7-22(29(23)38-31)19-9-11-33-12-10-19/h1-12,14-17,25,36,41H,13H2,(H,37,38)(H,39,40)
• InChIKey: LDCBQHXIVZVKAB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol (CID 137230382) is 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-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-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is OC(Cc1ccccc1)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is LDCBQHXIVZVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN8O/c32-27-26-24(17-35-28(27)20-14-21(16-34-15-20)36-25(41)13-18-5-2-1-3-6-18)39-40-30(26)31-37-23-8-4-7-22(29(23)38-31)19-9-11-33-12-10-19/h1-12,14-17,25,36,41H,13H2,(H,37,38)(H,39,40).

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

1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 542.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 137230382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).