2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol

C34H32FN5O — CID 166509746

IUPAC2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
SMILESCc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2cn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)nc12
InChIInChI=1S/C34H32FN5O/c1-21-27(24-9-7-22(8-10-24)23-15-17-39(2)18-16-23)13-11-25-20-40(38-32(21)25)33(28-19-26(35)12-14-31(28)41)34-36-29-5-3-4-6-30(29)37-34/h3-14,19-20,23,33,41H,15-18H2,1-2H3,(H,36,37)
InChIKeyKQCJUJXGFCBZEJ-UHFFFAOYSA-N
MW545.66 g/mol
LogP7.18
Rot. Bonds5

About 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol

2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (PubChem CID 166509746) has the molecular formula C34H32FN5O and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
PubChem CID166509746
Molecular FormulaC34H32FN5O
Molecular Weight545.66 g/mol
Exact Mass545.26
IUPAC Name2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
SMILESCc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2cn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)nc12
InChIInChI=1S/C34H32FN5O/c1-21-27(24-9-7-22(8-10-24)23-15-17-39(2)18-16-23)13-11-25-20-40(38-32(21)25)33(28-19-26(35)12-14-31(28)41)34-36-29-5-3-4-6-30(29)37-34/h3-14,19-20,23,33,41H,15-18H2,1-2H3,(H,36,37)
InChIKeyKQCJUJXGFCBZEJ-UHFFFAOYSA-N
XLogP7.18
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (CID 166509746) is 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is Cc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2cn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)nc12.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The InChIKey is KQCJUJXGFCBZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O/c1-21-27(24-9-7-22(8-10-24)23-15-17-39(2)18-16-23)13-11-25-20-40(38-32(21)25)33(28-19-26(35)12-14-31(28)41)34-36-29-5-3-4-6-30(29)37-34/h3-14,19-20,23,33,41H,15-18H2,1-2H3,(H,36,37).
What are the key properties of 2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
2-[1H-benzimidazol-2-yl-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol has a molecular weight of 545.66 g/mol, XLogP of 7.18, 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-[7-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 166509746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).