3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C24H19F4N5O4S — CID 167199286

About 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199286) has the molecular formula C24H19F4N5O4S and a molecular weight of 549.51 g/mol. Its IUPAC name is 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199286
• Molecular Formula: C24H19F4N5O4S
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.11
• IUPAC Name: 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1cc(C2(C#N)CC2)c(F)nc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H19F4N5O4S/c1-12-9-16(23(11-29)7-8-23)19(25)31-21(12)37-22-17(13(2)18(32-33-22)24(26,27)28)20(34)30-14-5-4-6-15(10-14)38(3,35)36/h4-6,9-10H,7-8H2,1-3H3,(H,30,34)
• InChIKey: UBCOIGVXARWZOM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 134.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199286) is 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1cc(C2(C#N)CC2)c(F)nc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is UBCOIGVXARWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c1-12-9-16(23(11-29)7-8-23)19(25)31-21(12)37-22-17(13(2)18(32-33-22)24(26,27)28)20(34)30-14-5-4-6-15(10-14)38(3,35)36/h4-6,9-10H,7-8H2,1-3H3,(H,30,34).

What are the key properties of 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 549.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1-cyanocyclopropyl)-6-fluoro-3-methyl-2-pyridinyl]oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).