(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid

C16H16ClF2N3O3 — CID 122050240

IUPAC(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)C(=O)O
InChIInChI=1S/C16H16ClF2N3O3/c1-8(2)5-11(16(24)25)21-12-7-20-22(15(23)14(12)17)13-4-3-9(18)6-10(13)19/h3-4,6-8,11,21H,5H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyYEDCEUMSDIDLTO-NSHDSACASA-N
MW371.77 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid

(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 122050240) has the molecular formula C16H16ClF2N3O3 and a molecular weight of 371.77 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
PubChem CID122050240
Molecular FormulaC16H16ClF2N3O3
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Name(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)C(=O)O
InChIInChI=1S/C16H16ClF2N3O3/c1-8(2)5-11(16(24)25)21-12-7-20-22(15(23)14(12)17)13-4-3-9(18)6-10(13)19/h3-4,6-8,11,21H,5H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyYEDCEUMSDIDLTO-NSHDSACASA-N
XLogP3.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
CID 122059167
4-chloro-2-(2,4-difluorophenyl)-5-[[phenyl(pyridin-2-yl)methyl]amino]pyridazin-3-one
CID 56584790
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(furan-2-yl)-3-hydroxypropyl]amino]pyridazin-3-one
CID 133490885
4-chloro-2-(2,4-difluorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323503
4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
CID 60502921
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 56585217
2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]-methylamino]-N,N-dimethylacetamide
CID 55831832
4-chloro-2-(2,4-difluorophenyl)-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]pyridazin-3-one
CID 133439464
(2S)-2-[(7-fluoroquinolin-4-yl)amino]-4-methylpentanoic acid
CID 122050192
4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 94414792
4-chloro-2-(2,4-difluorophenyl)-5-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]pyridazin-3-one
CID 133375445
4-chloro-2-(2,4-difluorophenyl)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]pyridazin-3-one
CID 97016984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid (CID 122050240) is (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is YEDCEUMSDIDLTO-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClF2N3O3/c1-8(2)5-11(16(24)25)21-12-7-20-22(15(23)14(12)17)13-4-3-9(18)6-10(13)19/h3-4,6-8,11,21H,5H2,1-2H3,(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 371.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).