1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole

C27H21FN6 — CID 53300344

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole
SMILESFc1ccc(CCn2c(Cn3c(-c4cnccn4)nc4ccccc43)nc3ccccc32)cc1
InChIInChI=1S/C27H21FN6/c28-20-11-9-19(10-12-20)13-16-33-24-7-3-1-5-21(24)31-26(33)18-34-25-8-4-2-6-22(25)32-27(34)23-17-29-14-15-30-23/h1-12,14-15,17H,13,16,18H2
InChIKeyLUGILFSMNCGSQH-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.27
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole

1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole (PubChem CID 53300344) has the molecular formula C27H21FN6 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole
PubChem CID53300344
Molecular FormulaC27H21FN6
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole
SMILESFc1ccc(CCn2c(Cn3c(-c4cnccn4)nc4ccccc43)nc3ccccc32)cc1
InChIInChI=1S/C27H21FN6/c28-20-11-9-19(10-12-20)13-16-33-24-7-3-1-5-21(24)31-26(33)18-34-25-8-4-2-6-22(25)32-27(34)23-17-29-14-15-30-23/h1-12,14-15,17H,13,16,18H2
InChIKeyLUGILFSMNCGSQH-UHFFFAOYSA-N
XLogP5.27
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole (CID 53300344) is 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole is Fc1ccc(CCn2c(Cn3c(-c4cnccn4)nc4ccccc43)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole?
The InChIKey is LUGILFSMNCGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6/c28-20-11-9-19(10-12-20)13-16-33-24-7-3-1-5-21(24)31-26(33)18-34-25-8-4-2-6-22(25)32-27(34)23-17-29-14-15-30-23/h1-12,14-15,17H,13,16,18H2.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole?
1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole has a molecular weight of 448.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole is sourced from PubChem (CID 53300344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).