2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol

C33H30FN5O — CID 166509760

About 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol

2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (PubChem CID 166509760) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
• PubChem CID: 166509760
• Molecular Formula: C33H30FN5O
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
• SMILES: CN1CCC(c2ccc(-c3ccc4cn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)nc4c3)cc2)CC1
• InChI: InChI=1S/C33H30FN5O/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(37-30(25)18-24)32(27-19-26(34)12-13-31(27)40)33-35-28-4-2-3-5-29(28)36-33/h2-13,18-20,23,32,40H,14-17H2,1H3,(H,35,36)
• InChIKey: BOJKKJJLYMPWKK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?

The IUPAC name of 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (CID 166509760) is 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.

What is the SMILES notation for 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?

The canonical SMILES for 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is CN1CCC(c2ccc(-c3ccc4cn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)nc4c3)cc2)CC1.

What is the InChIKey of 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?

The InChIKey is BOJKKJJLYMPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c1-38-16-14-23(15-17-38)21-6-8-22(9-7-21)24-10-11-25-20-39(37-30(25)18-24)32(27-19-26(34)12-13-31(27)40)33-35-28-4-2-3-5-29(28)36-33/h2-13,18-20,23,32,40H,14-17H2,1H3,(H,35,36).

What are the key properties of 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?

2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol has a molecular weight of 531.64 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-[6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 166509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).