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

C18H13F3N6O — CID 6539375

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N6O/c1-28-13-8-11(18(19,20)21)7-12(9-13)25-17-22-6-4-15(26-17)14-10-24-27-16(14)3-2-5-23-27/h2-10H,1H3,(H,22,25,26)
InChIKeyGBYZMXCPDFNNOB-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.96
Rot. Bonds4

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 6539375) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID6539375
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N6O/c1-28-13-8-11(18(19,20)21)7-12(9-13)25-17-22-6-4-15(26-17)14-10-24-27-16(14)3-2-5-23-27/h2-10H,1H3,(H,22,25,26)
InChIKeyGBYZMXCPDFNNOB-UHFFFAOYSA-N
XLogP3.96
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine with MolForge

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Related Compounds

CID 74223726
CID 74223726
CID 6539369
CID 6539369
CID 6539371
CID 6539371
CID 6539361
CID 6539361
CID 6539368
CID 6539368
CID 6539385
CID 6539385
CID 6539389
CID 6539389
CID 6539404
CID 6539404
CID 6539409
CID 6539409
CID 6539411
CID 6539411
CID 6539412
CID 6539412
CID 6539414
CID 6539414

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 6539375) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is GBYZMXCPDFNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-28-13-8-11(18(19,20)21)7-12(9-13)25-17-22-6-4-15(26-17)14-10-24-27-16(14)3-2-5-23-27/h2-10H,1H3,(H,22,25,26).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 386.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 6539375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).