(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide

C21H20FN3O3S — CID 92880765

IUPAC(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
SMILESCC[C@@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H20FN3O3S/c1-3-18(21(27)23-15-5-4-6-17(13-15)29-2)28-19-11-12-20(26)25(24-19)16-9-7-14(22)8-10-16/h4-13,18H,3H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyHQJKHAPZRJJVDP-GOSISDBHSA-N
MW413.47 g/mol
LogP3.89
Rot. Bonds7

About (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide

(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 92880765) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
PubChem CID92880765
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
SMILESCC[C@@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C21H20FN3O3S/c1-3-18(21(27)23-15-5-4-6-17(13-15)29-2)28-19-11-12-20(26)25(24-19)16-9-7-14(22)8-10-16/h4-13,18H,3H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyHQJKHAPZRJJVDP-GOSISDBHSA-N
XLogP3.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide
CID 92880766
N-(3-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381436
ethyl 3-[[(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanoyl]amino]benzoate
CID 92880714
N-(4-acetamidophenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381454
(2R)-N-(4-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 92895677
N-(4-acetylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381392
(2R)-N-(2,3-dimethylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 92880709
(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880845
N-(5-chloro-2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381403
(2S)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methylphenyl)methyl]butanamide
CID 92880726
(2R)-N-cycloheptyl-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 92880705
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxybutanamide
CID 46381451

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide (CID 92880765) is (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide is CC[C@@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1cccc(SC)c1.
What is the InChIKey of (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is HQJKHAPZRJJVDP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-18(21(27)23-15-5-4-6-17(13-15)29-2)28-19-11-12-20(26)25(24-19)16-9-7-14(22)8-10-16/h4-13,18H,3H2,1-2H3,(H,23,27)/t18-/m1/s1.
What are the key properties of (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide?
(2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 413.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 92880765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).