1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

C25H24F3N5O3 — CID 158904532

IUPAC1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CNC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c1-35-22-8-17(9-23(36-2)24(22)21(34)5-6-25(26,27)28)32-14-30-19-7-15(3-4-20(19)32)16-10-31-33(13-16)18-11-29-12-18/h3-4,7-10,13-14,18,29H,5-6,11-12H2,1-2H3
InChIKeyNQLIRNBLZZQXDS-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.58
Rot. Bonds8

About 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 158904532) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
PubChem CID158904532
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CNC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c1-35-22-8-17(9-23(36-2)24(22)21(34)5-6-25(26,27)28)32-14-30-19-7-15(3-4-20(19)32)16-10-31-33(13-16)18-11-29-12-18/h3-4,7-10,13-14,18,29H,5-6,11-12H2,1-2H3
InChIKeyNQLIRNBLZZQXDS-UHFFFAOYSA-N
XLogP4.58
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
CID 162190094
2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
CID 161402113
2-cyclopropyl-1-[2-hydroxy-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]ethanone
CID 157062081
2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
CID 167552941
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 123972686
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 155162803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (CID 158904532) is 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C5CNC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is NQLIRNBLZZQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-35-22-8-17(9-23(36-2)24(22)21(34)5-6-25(26,27)28)32-14-30-19-7-15(3-4-20(19)32)16-10-31-33(13-16)18-11-29-12-18/h3-4,7-10,13-14,18,29H,5-6,11-12H2,1-2H3.
What are the key properties of 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 499.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158904532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).