5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14BrF3N4O — CID 102986435

IUPAC5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESN[C@@H]1CCCN(c2cnn(CC(F)(F)F)c(=O)c2Br)C1
InChIInChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(16)5-18)4-17-19(10(9)20)6-11(13,14)15/h4,7H,1-3,5-6,16H2/t7-/m1/s1
InChIKeyCJDRVMYZQVWXDN-SSDOTTSWSA-N
MW355.16 g/mol
LogP1.50
Rot. Bonds2

About 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 102986435) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID102986435
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESN[C@@H]1CCCN(c2cnn(CC(F)(F)F)c(=O)c2Br)C1
InChIInChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(16)5-18)4-17-19(10(9)20)6-11(13,14)15/h4,7H,1-3,5-6,16H2/t7-/m1/s1
InChIKeyCJDRVMYZQVWXDN-SSDOTTSWSA-N
XLogP1.50
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 102986435) is 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is N[C@@H]1CCCN(c2cnn(CC(F)(F)F)c(=O)c2Br)C1.
What is the InChIKey of 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is CJDRVMYZQVWXDN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c12-9-8(18-3-1-2-7(16)5-18)4-17-19(10(9)20)6-11(13,14)15/h4,7H,1-3,5-6,16H2/t7-/m1/s1.
What are the key properties of 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 355.16 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopiperidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 102986435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).