[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

C25H27N5O4 — CID 155162803

IUPAC[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2c(OC)cc(-n3cnc4cc(-c5cn[nH]c5C)ccc43)cc2OC)C1
InChIInChI=1S/C25H27N5O4/c1-5-25(32)12-29(13-25)24(31)23-21(33-3)9-17(10-22(23)34-4)30-14-26-19-8-16(6-7-20(19)30)18-11-27-28-15(18)2/h6-11,14,32H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyOUUMFOBFJJJILB-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.34
Rot. Bonds6

About [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (PubChem CID 155162803) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
PubChem CID155162803
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2c(OC)cc(-n3cnc4cc(-c5cn[nH]c5C)ccc43)cc2OC)C1
InChIInChI=1S/C25H27N5O4/c1-5-25(32)12-29(13-25)24(31)23-21(33-3)9-17(10-22(23)34-4)30-14-26-19-8-16(6-7-20(19)30)18-11-27-28-15(18)2/h6-11,14,32H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyOUUMFOBFJJJILB-UHFFFAOYSA-N
XLogP3.34
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (CID 155162803) is [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is CCC1(O)CN(C(=O)c2c(OC)cc(-n3cnc4cc(-c5cn[nH]c5C)ccc43)cc2OC)C1.
What is the InChIKey of [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The InChIKey is OUUMFOBFJJJILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-5-25(32)12-29(13-25)24(31)23-21(33-3)9-17(10-22(23)34-4)30-14-26-19-8-16(6-7-20(19)30)18-11-27-28-15(18)2/h6-11,14,32H,5,12-13H2,1-4H3,(H,27,28).
What are the key properties of [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone has a molecular weight of 461.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 155162803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).