2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C23H18F7N3O3 — CID 175383185

About 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 175383185) has the molecular formula C23H18F7N3O3 and a molecular weight of 517.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
• PubChem CID: 175383185
• Molecular Formula: C23H18F7N3O3
• Molecular Weight: 517.40 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
• SMILES: CC(O)(CF)[C@@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O)C(F)F
• InChI: InChI=1S/C23H18F7N3O3/c1-22(36,11-24)18(19(26)27)31-20(34)16-10-17(12-5-7-13(8-6-12)23(28,29)30)32-33(21(16)35)15-4-2-3-14(25)9-15/h2-10,18-19,36H,11H2,1H3,(H,31,34)/t18-,22?/m0/s1
• InChIKey: BUESHUVRLAESFJ-HXBUSHRASA-N
• XLogP: 4.14
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?

The IUPAC name of 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 175383185) is 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

What is the SMILES notation for 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?

The canonical SMILES for 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is CC(O)(CF)[C@@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O)C(F)F.

What is the InChIKey of 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?

The InChIKey is BUESHUVRLAESFJ-HXBUSHRASA-N. The full InChI is InChI=1S/C23H18F7N3O3/c1-22(36,11-24)18(19(26)27)31-20(34)16-10-17(12-5-7-13(8-6-12)23(28,29)30)32-33(21(16)35)15-4-2-3-14(25)9-15/h2-10,18-19,36H,11H2,1H3,(H,31,34)/t18-,22?/m0/s1.

What are the key properties of 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?

2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 517.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 175383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).