4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C24H16F4N6 — CID 6539441

IUPAC4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C24H16F4N6/c1-14-5-10-20-21(22(33-34(20)32-14)15-6-8-17(25)9-7-15)19-11-12-29-23(31-19)30-18-4-2-3-16(13-18)24(26,27)28/h2-13H,1H3,(H,29,30,31)
InChIKeyTWQUOUJLNRGSRZ-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.06
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539441) has the molecular formula C24H16F4N6 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539441
Molecular FormulaC24H16F4N6
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C24H16F4N6/c1-14-5-10-20-21(22(33-34(20)32-14)15-6-8-17(25)9-7-15)19-11-12-29-23(31-19)30-18-4-2-3-16(13-18)24(26,27)28/h2-13H,1H3,(H,29,30,31)
InChIKeyTWQUOUJLNRGSRZ-UHFFFAOYSA-N
XLogP6.06
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539441) is 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is TWQUOUJLNRGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6/c1-14-5-10-20-21(22(33-34(20)32-14)15-6-8-17(25)9-7-15)19-11-12-29-23(31-19)30-18-4-2-3-16(13-18)24(26,27)28/h2-13H,1H3,(H,29,30,31).
What are the key properties of 4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 464.43 g/mol, XLogP of 6.06, 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)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).