2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone

C26H28N4O3 — CID 161402113

IUPAC2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
SMILESCCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)CC3CCC3)c(OC)c2)cn1
InChIInChI=1S/C26H28N4O3/c1-4-29-15-19(14-28-29)18-8-9-22-21(11-18)27-16-30(22)20-12-24(32-2)26(25(13-20)33-3)23(31)10-17-6-5-7-17/h8-9,11-17H,4-7,10H2,1-3H3
InChIKeyVUJFYMJXUFGGKV-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.30
Rot. Bonds8

About 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone

2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone (PubChem CID 161402113) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
PubChem CID161402113
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
SMILESCCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)CC3CCC3)c(OC)c2)cn1
InChIInChI=1S/C26H28N4O3/c1-4-29-15-19(14-28-29)18-8-9-22-21(11-18)27-16-30(22)20-12-24(32-2)26(25(13-20)33-3)23(31)10-17-6-5-7-17/h8-9,11-17H,4-7,10H2,1-3H3
InChIKeyVUJFYMJXUFGGKV-UHFFFAOYSA-N
XLogP5.30
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-1-[2-hydroxy-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]ethanone
CID 157062081
1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
CID 162190094
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 158547193
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
azetidin-1-yl-[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]methanone
CID 155162795
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(2-methylazetidin-1-yl)methanone
CID 155162793
2-[4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559083
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 155162803
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
CID 167552941

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone?
The IUPAC name of 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone (CID 161402113) is 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone.
What is the SMILES notation for 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone?
The canonical SMILES for 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone is CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)CC3CCC3)c(OC)c2)cn1.
What is the InChIKey of 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone?
The InChIKey is VUJFYMJXUFGGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-4-29-15-19(14-28-29)18-8-9-22-21(11-18)27-16-30(22)20-12-24(32-2)26(25(13-20)33-3)23(31)10-17-6-5-7-17/h8-9,11-17H,4-7,10H2,1-3H3.
What are the key properties of 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone?
2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone is sourced from PubChem (CID 161402113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).