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

C23H17BrFN5 — CID 129069629

IUPAC6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3ccc(Br)cc32)cc1
InChIInChI=1S/C23H17BrFN5/c24-19-3-6-21-22(10-19)30(14-16-1-4-20(25)5-2-16)23(28-21)18-9-17(11-27-12-18)13-29-8-7-26-15-29/h1-12,15H,13-14H2
InChIKeyYYTROYFLFSBTAO-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.29
Rot. Bonds5

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

6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (PubChem CID 129069629) has the molecular formula C23H17BrFN5 and a molecular weight of 462.33 g/mol. Its IUPAC name is 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
PubChem CID129069629
Molecular FormulaC23H17BrFN5
Molecular Weight462.33 g/mol
Exact Mass461.07
IUPAC Name6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3ccc(Br)cc32)cc1
InChIInChI=1S/C23H17BrFN5/c24-19-3-6-21-22(10-19)30(14-16-1-4-20(25)5-2-16)23(28-21)18-9-17(11-27-12-18)13-29-8-7-26-15-29/h1-12,15H,13-14H2
InChIKeyYYTROYFLFSBTAO-UHFFFAOYSA-N
XLogP5.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (CID 129069629) is 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.
What is the SMILES notation for 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The canonical SMILES for 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is Fc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The InChIKey is YYTROYFLFSBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN5/c24-19-3-6-21-22(10-19)30(14-16-1-4-20(25)5-2-16)23(28-21)18-9-17(11-27-12-18)13-29-8-7-26-15-29/h1-12,15H,13-14H2.
What are the key properties of 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole has a molecular weight of 462.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is sourced from PubChem (CID 129069629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).