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

C23H16BrF2N5 — CID 129069657

IUPAC6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C23H16BrF2N5/c24-19-8-22-21(9-20(19)26)29-23(31(22)13-15-1-3-18(25)4-2-15)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyPWFGPQNIQKLKNR-UHFFFAOYSA-N
MW480.32 g/mol
LogP5.43
Rot. Bonds5

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

6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (PubChem CID 129069657) has the molecular formula C23H16BrF2N5 and a molecular weight of 480.32 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
PubChem CID129069657
Molecular FormulaC23H16BrF2N5
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC Name6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole
SMILESFc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C23H16BrF2N5/c24-19-8-22-21(9-20(19)26)29-23(31(22)13-15-1-3-18(25)4-2-15)17-7-16(10-28-11-17)12-30-6-5-27-14-30/h1-11,14H,12-13H2
InChIKeyPWFGPQNIQKLKNR-UHFFFAOYSA-N
XLogP5.43
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The IUPAC name of 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole (CID 129069657) is 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole.
What is the SMILES notation for 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The canonical SMILES for 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is Fc1ccc(Cn2c(-c3cncc(Cn4ccnc4)c3)nc3cc(F)c(Br)cc32)cc1.
What is the InChIKey of 6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
The InChIKey is PWFGPQNIQKLKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2N5/c24-19-8-22-21(9-20(19)26)29-23(31(22)13-15-1-3-18(25)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-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole?
6-bromo-5-fluoro-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole has a molecular weight of 480.32 g/mol, XLogP of 5.43, 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-1-[(4-fluorophenyl)methyl]-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]benzimidazole is sourced from PubChem (CID 129069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).