5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile

C17H17F3N4O — CID 36628538

IUPAC5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c1C
InChIInChI=1S/C17H17F3N4O/c1-11-12(2)23-24-16(15(11)7-21)22-8-13-3-5-14(6-4-13)9-25-10-17(18,19)20/h3-6H,8-10H2,1-2H3,(H,22,24)
InChIKeyVPSNTUWOMFUODF-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.66
Rot. Bonds6

About 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile (PubChem CID 36628538) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile
PubChem CID36628538
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c1C
InChIInChI=1S/C17H17F3N4O/c1-11-12(2)23-24-16(15(11)7-21)22-8-13-3-5-14(6-4-13)9-25-10-17(18,19)20/h3-6H,8-10H2,1-2H3,(H,22,24)
InChIKeyVPSNTUWOMFUODF-UHFFFAOYSA-N
XLogP3.66
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.66
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-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile (CID 36628538) is 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile is Cc1nnc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is VPSNTUWOMFUODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-11-12(2)23-24-16(15(11)7-21)22-8-13-3-5-14(6-4-13)9-25-10-17(18,19)20/h3-6H,8-10H2,1-2H3,(H,22,24).
What are the key properties of 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 350.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 36628538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).