2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide

C20H17F3N6O — CID 126708803

IUPAC2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide
SMILESC=C(C(=O)Nc1cnccn1)n1nc(-c2ccccc2C(F)(F)F)cc(C)/c1=N\C
InChIInChI=1S/C20H17F3N6O/c1-12-10-16(14-6-4-5-7-15(14)20(21,22)23)28-29(18(12)24-3)13(2)19(30)27-17-11-25-8-9-26-17/h4-11H,2H2,1,3H3,(H,26,27,30)/b24-18+
InChIKeyMSZFPUYCMZNNSR-HKOYGPOVSA-N
MW414.39 g/mol
LogP3.31
Rot. Bonds4

About 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide

2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide (PubChem CID 126708803) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide
PubChem CID126708803
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide
SMILESC=C(C(=O)Nc1cnccn1)n1nc(-c2ccccc2C(F)(F)F)cc(C)/c1=N\C
InChIInChI=1S/C20H17F3N6O/c1-12-10-16(14-6-4-5-7-15(14)20(21,22)23)28-29(18(12)24-3)13(2)19(30)27-17-11-25-8-9-26-17/h4-11H,2H2,1,3H3,(H,26,27,30)/b24-18+
InChIKeyMSZFPUYCMZNNSR-HKOYGPOVSA-N
XLogP3.31
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,8-dimethyl-N-prop-1-en-2-yl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 144734827
8-methyl-N-(2-oxo-1H-pyrimidin-6-yl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 144734844
7-methyl-N-pyridin-2-yl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 71525492
N-[4-(2-methylphenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 70338497
N-[(E)-1-[2-(trifluoromethyl)phenyl]ethylideneamino]pyrazin-2-amine
CID 96996170
8-methyl-N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 78098431
2,3-dimethyl-N-[1-(2-methylphenyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 142125652
N-(2-methyltriazol-4-yl)-2-[3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]acetamide
CID 46996351
2-methyl-4-[2-(trifluoromethyl)phenyl]-1,6-naphthyridine-3-carboxylic acid
CID 56636800
2,3-dimethyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 145031967
2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide
CID 68917876
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide?
The IUPAC name of 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide (CID 126708803) is 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide.
What is the SMILES notation for 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide?
The canonical SMILES for 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide is C=C(C(=O)Nc1cnccn1)n1nc(-c2ccccc2C(F)(F)F)cc(C)/c1=N\C.
What is the InChIKey of 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide?
The InChIKey is MSZFPUYCMZNNSR-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-12-10-16(14-6-4-5-7-15(14)20(21,22)23)28-29(18(12)24-3)13(2)19(30)27-17-11-25-8-9-26-17/h4-11H,2H2,1,3H3,(H,26,27,30)/b24-18+.
What are the key properties of 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide?
2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide has a molecular weight of 414.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-methylimino-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-pyrazin-2-ylprop-2-enamide is sourced from PubChem (CID 126708803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).