3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one

C11H14F2N4O — CID 170339865

IUPAC3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
SMILESCC(F)(F)C1CC(Cc2ccc(N)nn2)C(=O)N1
InChIInChI=1S/C11H14F2N4O/c1-11(12,13)8-5-6(10(18)15-8)4-7-2-3-9(14)17-16-7/h2-3,6,8H,4-5H2,1H3,(H2,14,17)(H,15,18)
InChIKeyROOKPEXVFZXWLO-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.76
Rot. Bonds3

About 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one

3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one (PubChem CID 170339865) has the molecular formula C11H14F2N4O and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
PubChem CID170339865
Molecular FormulaC11H14F2N4O
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
SMILESCC(F)(F)C1CC(Cc2ccc(N)nn2)C(=O)N1
InChIInChI=1S/C11H14F2N4O/c1-11(12,13)8-5-6(10(18)15-8)4-7-2-3-9(14)17-16-7/h2-3,6,8H,4-5H2,1H3,(H2,14,17)(H,15,18)
InChIKeyROOKPEXVFZXWLO-UHFFFAOYSA-N
XLogP0.76
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one (CID 170339865) is 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one is CC(F)(F)C1CC(Cc2ccc(N)nn2)C(=O)N1.
What is the InChIKey of 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The InChIKey is ROOKPEXVFZXWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O/c1-11(12,13)8-5-6(10(18)15-8)4-7-2-3-9(14)17-16-7/h2-3,6,8H,4-5H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one has a molecular weight of 256.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopyridazin-3-yl)methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 170339865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).