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

C23H14F4N6 — CID 6539406

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

4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539406) has the molecular formula C23H14F4N6 and a molecular weight of 450.40 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
• PubChem CID: 6539406
• Molecular Formula: C23H14F4N6
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
• SMILES: Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
• InChI: InChI=1S/C23H14F4N6/c24-16-8-6-14(7-9-16)21-20(19-5-2-11-29-33(19)32-21)18-10-12-28-22(31-18)30-17-4-1-3-15(13-17)23(25,26)27/h1-13H,(H,28,30,31)
• InChIKey: UPZQSWMQDHIVQJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 68.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539406) is 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1.

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

The InChIKey is UPZQSWMQDHIVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6/c24-16-8-6-14(7-9-16)21-20(19-5-2-11-29-33(19)32-21)18-10-12-28-22(31-18)30-17-4-1-3-15(13-17)23(25,26)27/h1-13H,(H,28,30,31).

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

4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 450.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).