(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one

C11H13F3N4O — CID 170340156

IUPAC(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one
SMILESNc1ccc(CC2C[C@H](C(F)(F)F)CNC2=O)nn1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)7-3-6(10(19)16-5-7)4-8-1-2-9(15)18-17-8/h1-2,6-7H,3-5H2,(H2,15,18)(H,16,19)/t6?,7-/m0/s1
InChIKeyNXQRAWMMYWXJDG-MLWJPKLSSA-N
MW274.25 g/mol
LogP0.92
Rot. Bonds2

About (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one

(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one (PubChem CID 170340156) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one
PubChem CID170340156
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one
SMILESNc1ccc(CC2C[C@H](C(F)(F)F)CNC2=O)nn1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)7-3-6(10(19)16-5-7)4-8-1-2-9(15)18-17-8/h1-2,6-7H,3-5H2,(H2,15,18)(H,16,19)/t6?,7-/m0/s1
InChIKeyNXQRAWMMYWXJDG-MLWJPKLSSA-N
XLogP0.92
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one?
The IUPAC name of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one (CID 170340156) is (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one is Nc1ccc(CC2C[C@H](C(F)(F)F)CNC2=O)nn1.
What is the InChIKey of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one?
The InChIKey is NXQRAWMMYWXJDG-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H13F3N4O/c12-11(13,14)7-3-6(10(19)16-5-7)4-8-1-2-9(15)18-17-8/h1-2,6-7H,3-5H2,(H2,15,18)(H,16,19)/t6?,7-/m0/s1.
What are the key properties of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one?
(5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one has a molecular weight of 274.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 170340156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).