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

C23H13ClF4N6 — CID 6539408

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539408) has the molecular formula C23H13ClF4N6 and a molecular weight of 484.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• PubChem CID: 6539408
• Molecular Formula: C23H13ClF4N6
• Molecular Weight: 484.84 g/mol
• Exact Mass: 484.08
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• SMILES: Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
• InChI: InChI=1S/C23H13ClF4N6/c24-17-8-7-15(12-16(17)23(26,27)28)31-22-29-11-9-18(32-22)20-19-2-1-10-30-34(19)33-21(20)13-3-5-14(25)6-4-13/h1-12H,(H,29,31,32)
• InChIKey: OFLZPIHQIBEOQU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 68.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.84
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539408) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1.

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

The InChIKey is OFLZPIHQIBEOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N6/c24-17-8-7-15(12-16(17)23(26,27)28)31-22-29-11-9-18(32-22)20-19-2-1-10-30-34(19)33-21(20)13-3-5-14(25)6-4-13/h1-12H,(H,29,31,32).

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 484.84 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).