2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol

C33H30FN5O2 — CID 166509725

IUPAC2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol
SMILESCN1CCC(c2ccc(-c3cc4nn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)cc4cc3O)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-38-14-12-21(13-15-38)20-6-8-22(9-7-20)25-18-29-23(16-31(25)41)19-39(37-29)32(26-17-24(34)10-11-30(26)40)33-35-27-4-2-3-5-28(27)36-33/h2-11,16-19,21,32,40-41H,12-15H2,1H3,(H,35,36)
InChIKeyQZORKSPYTBSLNW-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.58
Rot. Bonds5

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol (PubChem CID 166509725) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol
PubChem CID166509725
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Name2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol
SMILESCN1CCC(c2ccc(-c3cc4nn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)cc4cc3O)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-38-14-12-21(13-15-38)20-6-8-22(9-7-20)25-18-29-23(16-31(25)41)19-39(37-29)32(26-17-24(34)10-11-30(26)40)33-35-27-4-2-3-5-28(27)36-33/h2-11,16-19,21,32,40-41H,12-15H2,1H3,(H,35,36)
InChIKeyQZORKSPYTBSLNW-UHFFFAOYSA-N
XLogP6.58
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol?
The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol (CID 166509725) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol is CN1CCC(c2ccc(-c3cc4nn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)cc4cc3O)cc2)CC1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol?
The InChIKey is QZORKSPYTBSLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-38-14-12-21(13-15-38)20-6-8-22(9-7-20)25-18-29-23(16-31(25)41)19-39(37-29)32(26-17-24(34)10-11-30(26)40)33-35-27-4-2-3-5-28(27)36-33/h2-11,16-19,21,32,40-41H,12-15H2,1H3,(H,35,36).
What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol?
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol has a molecular weight of 547.63 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-5-ol is sourced from PubChem (CID 166509725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).