1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one

C27H18BrClFN7O — CID 118871432

IUPAC1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C27H18BrClFN7O/c28-18-3-7-22-23(13-18)33-27(32-22)25(11-16-1-5-20(30)6-2-16)36-10-9-17(12-26(36)38)21-14-19(29)4-8-24(21)37-15-31-34-35-37/h1-10,12-15,25H,11H2,(H,32,33)
InChIKeyLRJLPCOPOISFLS-UHFFFAOYSA-N
MW590.84 g/mol
LogP5.75
Rot. Bonds6

About 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one

1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one (PubChem CID 118871432) has the molecular formula C27H18BrClFN7O and a molecular weight of 590.84 g/mol. Its IUPAC name is 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
PubChem CID118871432
Molecular FormulaC27H18BrClFN7O
Molecular Weight590.84 g/mol
Exact Mass589.04
IUPAC Name1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C27H18BrClFN7O/c28-18-3-7-22-23(13-18)33-27(32-22)25(11-16-1-5-20(30)6-2-16)36-10-9-17(12-26(36)38)21-14-19(29)4-8-24(21)37-15-31-34-35-37/h1-10,12-15,25H,11H2,(H,32,33)
InChIKeyLRJLPCOPOISFLS-UHFFFAOYSA-N
XLogP5.75
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?
The IUPAC name of 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one (CID 118871432) is 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?
The InChIKey is LRJLPCOPOISFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClFN7O/c28-18-3-7-22-23(13-18)33-27(32-22)25(11-16-1-5-20(30)6-2-16)36-10-9-17(12-26(36)38)21-14-19(29)4-8-24(21)37-15-31-34-35-37/h1-10,12-15,25H,11H2,(H,32,33).
What are the key properties of 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one?
1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one has a molecular weight of 590.84 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]-4-[5-chloro-2-(tetrazol-1-yl)phenyl]pyridin-2-one is sourced from PubChem (CID 118871432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).