2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide

C21H15F2N5O2S — CID 122306366

IUPAC2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ccc(-n3ccnc3)nn2)cc1)c1ccccc1SC(F)F
InChIInChI=1S/C21H15F2N5O2S/c22-21(23)31-17-4-2-1-3-16(17)20(29)25-14-5-7-15(8-6-14)30-19-10-9-18(26-27-19)28-12-11-24-13-28/h1-13,21H,(H,25,29)
InChIKeyIDDKZFNWGQADQS-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.02
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide

2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide (PubChem CID 122306366) has the molecular formula C21H15F2N5O2S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
PubChem CID122306366
Molecular FormulaC21H15F2N5O2S
Molecular Weight439.45 g/mol
Exact Mass439.09
IUPAC Name2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ccc(-n3ccnc3)nn2)cc1)c1ccccc1SC(F)F
InChIInChI=1S/C21H15F2N5O2S/c22-21(23)31-17-4-2-1-3-16(17)20(29)25-14-5-7-15(8-6-14)30-19-10-9-18(26-27-19)28-12-11-24-13-28/h1-13,21H,(H,25,29)
InChIKeyIDDKZFNWGQADQS-UHFFFAOYSA-N
XLogP5.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306276
3-chloro-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122306150
2-ethyl-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]butanamide
CID 122306127
1-(2-chlorophenyl)-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306214
5-bromo-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]pyridine-3-carboxamide
CID 122306305
1-(4-ethylphenyl)-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306208
2-(difluoromethylsulfanyl)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312837
4-(1,3-dioxoisoindol-2-yl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]butanamide
CID 122306357
2-cyclopropyl-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]acetamide
CID 122306370
1-(3-fluoro-4-methylphenyl)-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306221
1-(2,4-dimethylphenyl)-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306212
N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-2-iodobenzamide
CID 122313331

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide (CID 122306366) is 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide is O=C(Nc1ccc(Oc2ccc(-n3ccnc3)nn2)cc1)c1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
The InChIKey is IDDKZFNWGQADQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2S/c22-21(23)31-17-4-2-1-3-16(17)20(29)25-14-5-7-15(8-6-14)30-19-10-9-18(26-27-19)28-12-11-24-13-28/h1-13,21H,(H,25,29).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide?
2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide has a molecular weight of 439.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122306366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).