2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine

C24H20BrFN6O — CID 66679592

IUPAC2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
SMILESCOc1nc(Nc2cccc3c2nc(-c2ccc(F)c(Br)c2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20BrFN6O/c1-14-12-32(13-27-14)20-9-10-21(29-24(20)33-3)28-18-5-4-6-19-22(18)30-23(31(19)2)15-7-8-17(26)16(25)11-15/h4-13H,1-3H3,(H,28,29)
InChIKeyPLWRWSNUNARRRY-UHFFFAOYSA-N
MW507.37 g/mol
LogP5.78
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine

2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine (PubChem CID 66679592) has the molecular formula C24H20BrFN6O and a molecular weight of 507.37 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
PubChem CID66679592
Molecular FormulaC24H20BrFN6O
Molecular Weight507.37 g/mol
Exact Mass506.09
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
SMILESCOc1nc(Nc2cccc3c2nc(-c2ccc(F)c(Br)c2)n3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20BrFN6O/c1-14-12-32(13-27-14)20-9-10-21(29-24(20)33-3)28-18-5-4-6-19-22(18)30-23(31(19)2)15-7-8-17(26)16(25)11-15/h4-13H,1-3H3,(H,28,29)
InChIKeyPLWRWSNUNARRRY-UHFFFAOYSA-N
XLogP5.78
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine (CID 66679592) is 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine is COc1nc(Nc2cccc3c2nc(-c2ccc(F)c(Br)c2)n3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine?
The InChIKey is PLWRWSNUNARRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN6O/c1-14-12-32(13-27-14)20-9-10-21(29-24(20)33-3)28-18-5-4-6-19-22(18)30-23(31(19)2)15-7-8-17(26)16(25)11-15/h4-13H,1-3H3,(H,28,29).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine?
2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine has a molecular weight of 507.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 66679592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).