6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine

C21H18BrF3N4O — CID 121285998

About 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine

6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine (PubChem CID 121285998) has the molecular formula C21H18BrF3N4O and a molecular weight of 479.30 g/mol. Its IUPAC name is 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine.

Molecular Properties

• Compound Name: 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
• PubChem CID: 121285998
• Molecular Formula: C21H18BrF3N4O
• Molecular Weight: 479.30 g/mol
• Exact Mass: 478.06
• IUPAC Name: 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
• SMILES: COc1cc(F)c(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)cc1Br
• InChI: InChI=1S/C21H18BrF3N4O/c1-30-18-8-16(25)13(7-14(18)22)17-4-5-19(29-28-17)27-11-21(9-12(23)10-21)20-15(24)3-2-6-26-20/h2-8,12H,9-11H2,1H3,(H,27,29)
• InChIKey: AXAYLHOIGAJMTK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.30
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine?

The IUPAC name of 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine (CID 121285998) is 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine.

What is the SMILES notation for 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine?

The canonical SMILES for 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine is COc1cc(F)c(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)cc1Br.

What is the InChIKey of 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine?

The InChIKey is AXAYLHOIGAJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O/c1-30-18-8-16(25)13(7-14(18)22)17-4-5-19(29-28-17)27-11-21(9-12(23)10-21)20-15(24)3-2-6-26-20/h2-8,12H,9-11H2,1H3,(H,27,29).

What are the key properties of 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine?

6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine has a molecular weight of 479.30 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine is sourced from PubChem (CID 121285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).