6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole

C23H16BrFIN5 — CID 129069617

IUPAC6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole
SMILESFc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(I)cc3)c2cc1Br
InChIInChI=1S/C23H16BrFIN5/c24-19-8-22-21(9-20(19)25)29-23(31(22)13-15-1-3-18(26)4-2-15)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyXPYMYGVHISEYLV-UHFFFAOYSA-N
MW588.22 g/mol
LogP5.90
Rot. Bonds5

About 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole

6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole (PubChem CID 129069617) has the molecular formula C23H16BrFIN5 and a molecular weight of 588.22 g/mol. Its IUPAC name is 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole
PubChem CID129069617
Molecular FormulaC23H16BrFIN5
Molecular Weight588.22 g/mol
Exact Mass586.96
IUPAC Name6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole
SMILESFc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(I)cc3)c2cc1Br
InChIInChI=1S/C23H16BrFIN5/c24-19-8-22-21(9-20(19)25)29-23(31(22)13-15-1-3-18(26)4-2-15)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyXPYMYGVHISEYLV-UHFFFAOYSA-N
XLogP5.90
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.22
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole?
The IUPAC name of 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole (CID 129069617) is 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole is Fc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(I)cc3)c2cc1Br.
What is the InChIKey of 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole?
The InChIKey is XPYMYGVHISEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFIN5/c24-19-8-22-21(9-20(19)25)29-23(31(22)13-15-1-3-18(26)4-2-15)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2.
What are the key properties of 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole?
6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole has a molecular weight of 588.22 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-1-[(4-iodophenyl)methyl]benzimidazole is sourced from PubChem (CID 129069617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).