5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile

C15H18F3N5O — CID 133346974

IUPAC5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCC2CCN(C(=O)C(F)(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C15H18F3N5O/c1-9-10(2)21-22-13(12(9)7-19)20-8-11-3-5-23(6-4-11)14(24)15(16,17)18/h11H,3-6,8H2,1-2H3,(H,20,22)
InChIKeyCXWGJMAGOTZZLV-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.18
Rot. Bonds3

About 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile (PubChem CID 133346974) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile
PubChem CID133346974
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCC2CCN(C(=O)C(F)(F)F)CC2)c(C#N)c1C
InChIInChI=1S/C15H18F3N5O/c1-9-10(2)21-22-13(12(9)7-19)20-8-11-3-5-23(6-4-11)14(24)15(16,17)18/h11H,3-6,8H2,1-2H3,(H,20,22)
InChIKeyCXWGJMAGOTZZLV-UHFFFAOYSA-N
XLogP2.18
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile (CID 133346974) is 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile is Cc1nnc(NCC2CCN(C(=O)C(F)(F)F)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is CXWGJMAGOTZZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-9-10(2)21-22-13(12(9)7-19)20-8-11-3-5-23(6-4-11)14(24)15(16,17)18/h11H,3-6,8H2,1-2H3,(H,20,22).
What are the key properties of 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 341.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 133346974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).