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

C23H15F3N6 — CID 6539420

IUPACN-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)16-7-4-6-15(14-16)21-20(19-10-5-12-28-32(19)31-21)18-11-13-27-22(30-18)29-17-8-2-1-3-9-17/h1-14H,(H,27,29,30)
InChIKeyCIIOPSPBOKEYJU-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.62
Rot. Bonds4

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

N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539420) has the molecular formula C23H15F3N6 and a molecular weight of 432.41 g/mol. Its IUPAC name is N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539420
Molecular FormulaC23H15F3N6
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC NameN-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C23H15F3N6/c24-23(25,26)16-7-4-6-15(14-16)21-20(19-10-5-12-28-32(19)31-21)18-11-13-27-22(30-18)29-17-8-2-1-3-9-17/h1-14H,(H,27,29,30)
InChIKeyCIIOPSPBOKEYJU-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 N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539420) is N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1.
What is the InChIKey of N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is CIIOPSPBOKEYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6/c24-23(25,26)16-7-4-6-15(14-16)21-20(19-10-5-12-28-32(19)31-21)18-11-13-27-22(30-18)29-17-8-2-1-3-9-17/h1-14H,(H,27,29,30).
What are the key properties of N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]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 N-phenyl-4-[2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).