4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline

C22H21F2N5O3S — CID 164593301

About 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline

4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline (PubChem CID 164593301) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline.

Molecular Properties

• Compound Name: 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline
• PubChem CID: 164593301
• Molecular Formula: C22H21F2N5O3S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.13
• IUPAC Name: 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline
• SMILES: C=S(=O)(Nc1ccc(F)c(COc2cnn3cnc(C)c3c2)c1C)c1cc(F)cnc1OC
• InChI: InChI=1S/C22H21F2N5O3S/c1-13-17(11-32-16-8-20-14(2)26-12-29(20)27-10-16)18(24)5-6-19(13)28-33(4,30)21-7-15(23)9-25-22(21)31-3/h5-10,12H,4,11H2,1-3H3,(H,28,30)
• InChIKey: AJWLCZAOPAHLOA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline?

The IUPAC name of 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline (CID 164593301) is 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline.

What is the SMILES notation for 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline?

The canonical SMILES for 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline is C=S(=O)(Nc1ccc(F)c(COc2cnn3cnc(C)c3c2)c1C)c1cc(F)cnc1OC.

What is the InChIKey of 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline?

The InChIKey is AJWLCZAOPAHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-13-17(11-32-16-8-20-14(2)26-12-29(20)27-10-16)18(24)5-6-19(13)28-33(4,30)21-7-15(23)9-25-22(21)31-3/h5-10,12H,4,11H2,1-3H3,(H,28,30).

What are the key properties of 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline?

4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline has a molecular weight of 473.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-2-methyl-3-[(5-methylimidazo[1,5-b]pyridazin-3-yl)oxymethyl]aniline is sourced from PubChem (CID 164593301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).