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

C17H10BrF3N6 — CID 6539376

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIInChI=1S/C17H10BrF3N6/c18-11-6-10(17(19,20)21)7-12(8-11)25-16-22-5-3-14(26-16)13-9-24-27-15(13)2-1-4-23-27/h1-9H,(H,22,25,26)
InChIKeyLVHOFIUXRMSCFN-UHFFFAOYSA-N
MW435.21 g/mol
LogP4.71
Rot. Bonds3

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

N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 6539376) has the molecular formula C17H10BrF3N6 and a molecular weight of 435.21 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID6539376
Molecular FormulaC17H10BrF3N6
Molecular Weight435.21 g/mol
Exact Mass434.01
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIInChI=1S/C17H10BrF3N6/c18-11-6-10(17(19,20)21)7-12(8-11)25-16-22-5-3-14(26-16)13-9-24-27-15(13)2-1-4-23-27/h1-9H,(H,22,25,26)
InChIKeyLVHOFIUXRMSCFN-UHFFFAOYSA-N
XLogP4.71
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.21
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 6539376) is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is LVHOFIUXRMSCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N6/c18-11-6-10(17(19,20)21)7-12(8-11)25-16-22-5-3-14(26-16)13-9-24-27-15(13)2-1-4-23-27/h1-9H,(H,22,25,26).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 435.21 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 6539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).