[[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

C30H20F2N8O — CID 137245515

About [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137245515) has the molecular formula C30H20F2N8O and a molecular weight of 546.54 g/mol. Its IUPAC name is [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

• Compound Name: [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137245515
• Molecular Formula: C30H20F2N8O
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.17
• IUPAC Name: [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• SMILES: OC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6cccc(F)c6)c5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C30H20F2N8O/c31-19-8-4-7-17(11-19)21-9-10-34-28-26(21)37-29(38-28)27-23-22(39-40-27)15-35-25(24(23)32)18-12-20(14-33-13-18)36-30(41)16-5-2-1-3-6-16/h1-15,30,36,41H,(H,39,40)(H,34,37,38)
• InChIKey: DLTRJQJDFWLLID-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	6.01
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 [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The IUPAC name of [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137245515) is [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

What is the SMILES notation for [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The canonical SMILES for [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6cccc(F)c6)c5[nH]4)c3c2F)c1)c1ccccc1.

What is the InChIKey of [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The InChIKey is DLTRJQJDFWLLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N8O/c31-19-8-4-7-17(11-19)21-9-10-34-28-26(21)37-29(38-28)27-23-22(39-40-27)15-35-25(24(23)32)18-12-20(14-33-13-18)36-30(41)16-5-2-1-3-6-16/h1-15,30,36,41H,(H,39,40)(H,34,37,38).

What are the key properties of [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

[[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 546.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-fluoro-3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137245515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).