1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one

C20H15F2N5O — CID 167271593

IUPAC1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one
SMILESCn1cc(-c2cc(F)c(C3CC(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C20H15F2N5O/c1-26-9-12(8-25-26)11-4-14(21)20(15(22)5-11)18-7-19(28)27(18)13-2-3-16-17(6-13)24-10-23-16/h2-6,8-10,18H,7H2,1H3,(H,23,24)
InChIKeyMMWVSFLFROMJJC-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.72
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one

1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one (PubChem CID 167271593) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one
PubChem CID167271593
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one
SMILESCn1cc(-c2cc(F)c(C3CC(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C20H15F2N5O/c1-26-9-12(8-25-26)11-4-14(21)20(15(22)5-11)18-7-19(28)27(18)13-2-3-16-17(6-13)24-10-23-16/h2-6,8-10,18H,7H2,1H3,(H,23,24)
InChIKeyMMWVSFLFROMJJC-UHFFFAOYSA-N
XLogP3.72
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one (CID 167271593) is 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one is Cn1cc(-c2cc(F)c(C3CC(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one?
The InChIKey is MMWVSFLFROMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c1-26-9-12(8-25-26)11-4-14(21)20(15(22)5-11)18-7-19(28)27(18)13-2-3-16-17(6-13)24-10-23-16/h2-6,8-10,18H,7H2,1H3,(H,23,24).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one?
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one has a molecular weight of 379.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]azetidin-2-one is sourced from PubChem (CID 167271593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).