3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol

C28H20FN5O — CID 121403200

About 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol

3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol (PubChem CID 121403200) has the molecular formula C28H20FN5O and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
• PubChem CID: 121403200
• Molecular Formula: C28H20FN5O
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.17
• IUPAC Name: 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
• SMILES: Nc1cccc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
• InChI: InChI=1S/C28H20FN5O/c29-21-12-19(13-22(35)14-21)28-26-23(30)7-3-9-25(26)34(33-28)16-20-11-17-5-1-2-8-24(17)32-27(20)18-6-4-10-31-15-18/h1-15,35H,16,30H2
• InChIKey: OEYQMLMAIQJCNB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol (CID 121403200) is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol is Nc1cccc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.

What is the InChIKey of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?

The InChIKey is OEYQMLMAIQJCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O/c29-21-12-19(13-22(35)14-21)28-26-23(30)7-3-9-25(26)34(33-28)16-20-11-17-5-1-2-8-24(17)32-27(20)18-6-4-10-31-15-18/h1-15,35H,16,30H2.

What are the key properties of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?

3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol has a molecular weight of 461.50 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol is sourced from PubChem (CID 121403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).