(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide

C22H20F2N4O3 — CID 27244507

IUPAC(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C
InChIInChI=1S/C22H20F2N4O3/c1-12-4-5-15(10-19(12)25-14(3)29)18-8-9-21(30)28(27-18)13(2)22(31)26-20-11-16(23)6-7-17(20)24/h4-11,13H,1-3H3,(H,25,29)(H,26,31)/t13-/m0/s1
InChIKeyXWUSXVQBWCYJTO-ZDUSSCGKSA-N
MW426.42 g/mol
LogP3.66
Rot. Bonds5

About (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide

(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide (PubChem CID 27244507) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide
PubChem CID27244507
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C
InChIInChI=1S/C22H20F2N4O3/c1-12-4-5-15(10-19(12)25-14(3)29)18-8-9-21(30)28(27-18)13(2)22(31)26-20-11-16(23)6-7-17(20)24/h4-11,13H,1-3H3,(H,25,29)(H,26,31)/t13-/m0/s1
InChIKeyXWUSXVQBWCYJTO-ZDUSSCGKSA-N
XLogP3.66
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 27245360
N-[5-[1-[(2R)-1-(4-fluoro-2-methylanilino)-1-oxopropan-2-yl]-6-oxopyridazin-3-yl]-2-methylphenyl]-2-methylpropanamide
CID 27260776
(2S)-N-(2,5-difluorophenyl)-2-[6-oxo-3-(1,3,5-trimethylpyrazol-4-yl)pyridazin-1-yl]propanamide
CID 95800919
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 56921831
(2R)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 27243865
N-(2,5-difluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 43883157
(2R)-N-(4-methylphenyl)-2-[3-[4-methyl-3-(propanoylamino)phenyl]-6-oxopyridazin-1-yl]propanamide
CID 27262351
N-(2,5-dimethylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101160
(2S)-N-(2-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735308
(2R)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 40640805
N-(2,6-dimethylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 50744778
N-(3-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 50744781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide (CID 27244507) is (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide is CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C.
What is the InChIKey of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The InChIKey is XWUSXVQBWCYJTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-12-4-5-15(10-19(12)25-14(3)29)18-8-9-21(30)28(27-18)13(2)22(31)26-20-11-16(23)6-7-17(20)24/h4-11,13H,1-3H3,(H,25,29)(H,26,31)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide?
(2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide has a molecular weight of 426.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 27244507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).