5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

C21H18F2N4O2 — CID 155521075

IUPAC5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESO=C(Nc1ccnnc1)c1cc(N2CC(F)(F)C2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18F2N4O2/c22-21(23)13-27(14-21)17-6-7-19(29-12-15-4-2-1-3-5-15)18(10-17)20(28)26-16-8-9-24-25-11-16/h1-11H,12-14H2,(H,24,26,28)
InChIKeyWPTCQBXOXHZPDY-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.76
Rot. Bonds6

About 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (PubChem CID 155521075) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.

Molecular Properties

Compound Name5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
PubChem CID155521075
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESO=C(Nc1ccnnc1)c1cc(N2CC(F)(F)C2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18F2N4O2/c22-21(23)13-27(14-21)17-6-7-19(29-12-15-4-2-1-3-5-15)18(10-17)20(28)26-16-8-9-24-25-11-16/h1-11H,12-14H2,(H,24,26,28)
InChIKeyWPTCQBXOXHZPDY-UHFFFAOYSA-N
XLogP3.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (CID 155521075) is 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.
What is the SMILES notation for 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The canonical SMILES for 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is O=C(Nc1ccnnc1)c1cc(N2CC(F)(F)C2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The InChIKey is WPTCQBXOXHZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-21(23)13-27(14-21)17-6-7-19(29-12-15-4-2-1-3-5-15)18(10-17)20(28)26-16-8-9-24-25-11-16/h1-11H,12-14H2,(H,24,26,28).
What are the key properties of 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide has a molecular weight of 396.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoroazetidin-1-yl)-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is sourced from PubChem (CID 155521075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).