4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C24H17F3N6O — CID 6539411

About 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539411) has the molecular formula C24H17F3N6O and a molecular weight of 462.44 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
• PubChem CID: 6539411
• Molecular Formula: C24H17F3N6O
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.14
• IUPAC Name: 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
• SMILES: COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
• InChI: InChI=1S/C24H17F3N6O/c1-34-18-9-7-15(8-10-18)22-21(20-6-3-12-29-33(20)32-22)19-11-13-28-23(31-19)30-17-5-2-4-16(14-17)24(25,26)27/h2-14H,1H3,(H,28,30,31)
• InChIKey: BWBYKJFTJZIURF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539411) is 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1.

What is the InChIKey of 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The InChIKey is BWBYKJFTJZIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O/c1-34-18-9-7-15(8-10-18)22-21(20-6-3-12-29-33(20)32-22)19-11-13-28-23(31-19)30-17-5-2-4-16(14-17)24(25,26)27/h2-14H,1H3,(H,28,30,31).

What are the key properties of 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?

4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 462.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).