4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine

C24H17F3N6 — CID 6539434

IUPAC4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C24H17F3N6/c1-15-10-11-20-21(19-12-13-28-23(30-19)29-18-8-3-2-4-9-18)22(32-33(20)31-15)16-6-5-7-17(14-16)24(25,26)27/h2-14H,1H3,(H,28,29,30)
InChIKeyPMECDIZOVNMXJD-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.92
Rot. Bonds4

About 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine

4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine (PubChem CID 6539434) has the molecular formula C24H17F3N6 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
PubChem CID6539434
Molecular FormulaC24H17F3N6
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C24H17F3N6/c1-15-10-11-20-21(19-12-13-28-23(30-19)29-18-8-3-2-4-9-18)22(32-33(20)31-15)16-6-5-7-17(14-16)24(25,26)27/h2-14H,1H3,(H,28,29,30)
InChIKeyPMECDIZOVNMXJD-UHFFFAOYSA-N
XLogP5.92
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine (CID 6539434) is 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1.
What is the InChIKey of 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is PMECDIZOVNMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6/c1-15-10-11-20-21(19-12-13-28-23(30-19)29-18-8-3-2-4-9-18)22(32-33(20)31-15)16-6-5-7-17(14-16)24(25,26)27/h2-14H,1H3,(H,28,29,30).
What are the key properties of 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine?
4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 446.44 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 6539434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).