3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C17H16F5N3O — CID 137465193

IUPAC3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CC4CC(C3)C4(F)F)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C17H16F5N3O/c18-16(19)10-6-11(16)8-25(7-10)14-3-1-9(5-12(14)17(20,21)22)13-2-4-15(26)24-23-13/h1,3,5,10-11H,2,4,6-8H2,(H,24,26)
InChIKeyRKNAEJNPGIHWBT-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.41
Rot. Bonds2

About 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137465193) has the molecular formula C17H16F5N3O and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137465193
Molecular FormulaC17H16F5N3O
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(N3CC4CC(C3)C4(F)F)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C17H16F5N3O/c18-16(19)10-6-11(16)8-25(7-10)14-3-1-9(5-12(14)17(20,21)22)13-2-4-15(26)24-23-13/h1,3,5,10-11H,2,4,6-8H2,(H,24,26)
InChIKeyRKNAEJNPGIHWBT-UHFFFAOYSA-N
XLogP3.41
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 137465193) is 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(N3CC4CC(C3)C4(F)F)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RKNAEJNPGIHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O/c18-16(19)10-6-11(16)8-25(7-10)14-3-1-9(5-12(14)17(20,21)22)13-2-4-15(26)24-23-13/h1,3,5,10-11H,2,4,6-8H2,(H,24,26).
What are the key properties of 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 373.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137465193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).