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

C33H29F2N5O — CID 166509699

IUPAC2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
SMILESCN1CCC(c2ccc(-c3cc(F)c4cn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)nc4c3)cc2)CC1
InChIInChI=1S/C33H29F2N5O/c1-39-14-12-22(13-15-39)20-6-8-21(9-7-20)23-16-27(35)26-19-40(38-30(26)17-23)32(25-18-24(34)10-11-31(25)41)33-36-28-4-2-3-5-29(28)37-33/h2-11,16-19,22,32,41H,12-15H2,1H3,(H,36,37)
InChIKeySCNZNTKIOOAILK-UHFFFAOYSA-N
MW549.63 g/mol
LogP7.01
Rot. Bonds5

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

2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (PubChem CID 166509699) has the molecular formula C33H29F2N5O and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
PubChem CID166509699
Molecular FormulaC33H29F2N5O
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
SMILESCN1CCC(c2ccc(-c3cc(F)c4cn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)nc4c3)cc2)CC1
InChIInChI=1S/C33H29F2N5O/c1-39-14-12-22(13-15-39)20-6-8-21(9-7-20)23-16-27(35)26-19-40(38-30(26)17-23)32(25-18-24(34)10-11-31(25)41)33-36-28-4-2-3-5-29(28)37-33/h2-11,16-19,22,32,41H,12-15H2,1H3,(H,36,37)
InChIKeySCNZNTKIOOAILK-UHFFFAOYSA-N
XLogP7.01
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 57.01
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-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol (CID 166509699) is 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is CN1CCC(c2ccc(-c3cc(F)c4cn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)nc4c3)cc2)CC1.
What is the InChIKey of 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
The InChIKey is SCNZNTKIOOAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O/c1-39-14-12-22(13-15-39)20-6-8-21(9-7-20)23-16-27(35)26-19-40(38-30(26)17-23)32(25-18-24(34)10-11-31(25)41)33-36-28-4-2-3-5-29(28)37-33/h2-11,16-19,22,32,41H,12-15H2,1H3,(H,36,37).
What are the key properties of 2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol?
2-[1H-benzimidazol-2-yl-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol has a molecular weight of 549.63 g/mol, XLogP of 7.01, 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-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 166509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).