5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

C44H50F2N12O8S2 — CID 159219765

About 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (PubChem CID 159219765) has the molecular formula C44H50F2N12O8S2 and a molecular weight of 977.09 g/mol. Its IUPAC name is 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.

Molecular Properties

• Compound Name: 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• PubChem CID: 159219765
• Molecular Formula: C44H50F2N12O8S2
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.33
• IUPAC Name: 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• SMILES: CN(C)c1cnnc(S(N)(=O)=O)c1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(N(C)C)cnn2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1
• InChI: InChI=1S/C22H25FN6O4S.C16H15FN2O2.C6H10N4O2S/c1-13(2)17-9-15(23)10-18(14-6-7-24-19(8-14)33-5)21(17)26-22(30)28-34(31,32)20-11-16(29(3)4)12-25-27-20;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-10(2)5-3-6(9-8-4-5)13(7,11)12/h6-13H,1-5H3,(H2,26,28,30);4-8,10H,1-3H3;3-4H,1-2H3,(H2,7,11,12)
• InChIKey: KRNNMWMDWKADNE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 270.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The IUPAC name of 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (CID 159219765) is 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.

What is the SMILES notation for 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The canonical SMILES for 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is CN(C)c1cnnc(S(N)(=O)=O)c1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(N(C)C)cnn2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.

What is the InChIKey of 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The InChIKey is KRNNMWMDWKADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S.C16H15FN2O2.C6H10N4O2S/c1-13(2)17-9-15(23)10-18(14-6-7-24-19(8-14)33-5)21(17)26-22(30)28-34(31,32)20-11-16(29(3)4)12-25-27-20;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-10(2)5-3-6(9-8-4-5)13(7,11)12/h6-13H,1-5H3,(H2,26,28,30);4-8,10H,1-3H3;3-4H,1-2H3,(H2,7,11,12).

What are the key properties of 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate has a molecular weight of 977.09 g/mol, XLogP of 6.46, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)pyridazine-3-sulfonamide;1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 159219765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).