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

C23H15F3N6 — CID 6539400

IUPAC4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)16-8-4-9-17(14-16)29-22-27-13-11-18(30-22)20-19-10-5-12-28-32(19)31-21(20)15-6-2-1-3-7-15/h1-14H,(H,27,29,30)
InChIKeyBLAJHXAFHKBZSN-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.62
Rot. Bonds4

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

4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539400) has the molecular formula C23H15F3N6 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539400
Molecular FormulaC23H15F3N6
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)16-8-4-9-17(14-16)29-22-27-13-11-18(30-22)20-19-10-5-12-28-32(19)31-21(20)15-6-2-1-3-7-15/h1-14H,(H,27,29,30)
InChIKeyBLAJHXAFHKBZSN-UHFFFAOYSA-N
XLogP5.62
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539400) is 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1.
What is the InChIKey of 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is BLAJHXAFHKBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6/c24-23(25,26)16-8-4-9-17(14-16)29-22-27-13-11-18(30-22)20-19-10-5-12-28-32(19)31-21(20)15-6-2-1-3-7-15/h1-14H,(H,27,29,30).
What are the key properties of 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 432.41 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).