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

C22H18F4N4O4S — CID 167199015

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

3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167199015) has the molecular formula C22H18F4N4O4S and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167199015
• Molecular Formula: C22H18F4N4O4S
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.10
• IUPAC Name: 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1c(C(F)(F)F)nnc(Oc2ccc(C3CC3)c(F)n2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C22H18F4N4O4S/c1-11-17(20(31)27-13-4-3-5-14(10-13)35(2,32)33)21(30-29-18(11)22(24,25)26)34-16-9-8-15(12-6-7-12)19(23)28-16/h3-5,8-10,12H,6-7H2,1-2H3,(H,27,31)
• InChIKey: QDDTVWFVQYLMSK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167199015) is 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ccc(C3CC3)c(F)n2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

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

The InChIKey is QDDTVWFVQYLMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O4S/c1-11-17(20(31)27-13-4-3-5-14(10-13)35(2,32)33)21(30-29-18(11)22(24,25)26)34-16-9-8-15(12-6-7-12)19(23)28-16/h3-5,8-10,12H,6-7H2,1-2H3,(H,27,31).

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

3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 510.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclopropyl-6-fluoro-2-pyridinyl)oxy]-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167199015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).