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

C23H16Br2FN5 — CID 129069638

IUPAC6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(Br)cc3)c2cc1Br
InChIInChI=1S/C23H16Br2FN5/c24-18-3-1-15(2-4-18)13-31-22-8-19(25)20(26)9-21(22)29-23(31)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyGSUHZNJNSBWDDF-UHFFFAOYSA-N
MW541.22 g/mol
LogP6.06
Rot. Bonds5

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

6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (PubChem CID 129069638) has the molecular formula C23H16Br2FN5 and a molecular weight of 541.22 g/mol. Its IUPAC name is 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
PubChem CID129069638
Molecular FormulaC23H16Br2FN5
Molecular Weight541.22 g/mol
Exact Mass538.98
IUPAC Name6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(Br)cc3)c2cc1Br
InChIInChI=1S/C23H16Br2FN5/c24-18-3-1-15(2-4-18)13-31-22-8-19(25)20(26)9-21(22)29-23(31)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyGSUHZNJNSBWDDF-UHFFFAOYSA-N
XLogP6.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 56.06
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-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The IUPAC name of 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (CID 129069638) is 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.
What is the SMILES notation for 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The canonical SMILES for 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is Fc1cc2nc(-c3cncc(Cn4ccnc4)c3)n(Cc3ccc(Br)cc3)c2cc1Br.
What is the InChIKey of 6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The InChIKey is GSUHZNJNSBWDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2FN5/c24-18-3-1-15(2-4-18)13-31-22-8-19(25)20(26)9-21(22)29-23(31)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-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
6-bromo-1-[(4-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole has a molecular weight of 541.22 g/mol, XLogP of 6.06, 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-bromophenyl)methyl]-5-fluoro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is sourced from PubChem (CID 129069638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).