6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide

C27H24FN5O5S — CID 171071829

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide (PubChem CID 171071829) has the molecular formula C27H24FN5O5S and a molecular weight of 549.58 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
• PubChem CID: 171071829
• Molecular Formula: C27H24FN5O5S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.15
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide
• SMILES: [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)nnc(-c3ccc4c(c3)OCCO4)c2C)c1
• InChI: InChI=1S/C27H24FN5O5S/c1-15-24(26(34)31-18-5-4-6-19(14-18)39(3,29)35)27(38-20-9-10-23(28)30-16(20)2)33-32-25(15)17-7-8-21-22(13-17)37-12-11-36-21/h4-10,13-14,29H,11-12H2,1-3H3,(H,31,34)/t39-/m1/s1
• InChIKey: FQVJDFHRMPPFIA-LDLOPFEMSA-N
• XLogP: 5.15
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide (CID 171071829) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)nnc(-c3ccc4c(c3)OCCO4)c2C)c1.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?

The InChIKey is FQVJDFHRMPPFIA-LDLOPFEMSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-15-24(26(34)31-18-5-4-6-19(14-18)39(3,29)35)27(38-20-9-10-23(28)30-16(20)2)33-32-25(15)17-7-8-21-22(13-17)37-12-11-36-21/h4-10,13-14,29H,11-12H2,1-3H3,(H,31,34)/t39-/m1/s1.

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide?

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 171071829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).