3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide

C21H16F5N5O4S — CID 167198747

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

3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198747) has the molecular formula C21H16F5N5O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 167198747
• Molecular Formula: C21H16F5N5O4S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.08
• IUPAC Name: 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1c(C(F)(F)F)nnc(Oc2ncc(C3(F)CC3)nc2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C21H16F5N5O4S/c1-10-14(17(32)28-11-4-3-5-12(8-11)36(2,33)34)18(31-30-15(10)21(24,25)26)35-19-16(22)29-13(9-27-19)20(23)6-7-20/h3-5,8-9H,6-7H2,1-2H3,(H,28,32)
• InChIKey: NNNQFKJEOBPYBH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198747) is 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ncc(C3(F)CC3)nc2F)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.

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

The InChIKey is NNNQFKJEOBPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O4S/c1-10-14(17(32)28-11-4-3-5-12(8-11)36(2,33)34)18(31-30-15(10)21(24,25)26)35-19-16(22)29-13(9-27-19)20(23)6-7-20/h3-5,8-9H,6-7H2,1-2H3,(H,28,32).

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

3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 529.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-5-(1-fluorocyclopropyl)pyrazin-2-yl]oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).