5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile

C18H19F3N6O — CID 9240078

IUPAC5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C18H19F3N6O/c1-12-13(2)24-27(17(28)15(12)9-22)11-25-5-7-26(8-6-25)16-4-3-14(10-23-16)18(19,20)21/h3-4,10H,5-8,11H2,1-2H3
InChIKeyLFQKYYNIWPOGIY-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.93
Rot. Bonds3

About 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile

5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile (PubChem CID 9240078) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile
PubChem CID9240078
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile
SMILESCc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C18H19F3N6O/c1-12-13(2)24-27(17(28)15(12)9-22)11-25-5-7-26(8-6-25)16-4-3-14(10-23-16)18(19,20)21/h3-4,10H,5-8,11H2,1-2H3
InChIKeyLFQKYYNIWPOGIY-UHFFFAOYSA-N
XLogP1.93
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile with MolForge

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Related Compounds

2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873
4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084693
1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 87008630
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
2-[4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]acetonitrile
CID 59191484
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084746
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
6-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56821476

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile (CID 9240078) is 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile is Cc1nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile?
The InChIKey is LFQKYYNIWPOGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-12-13(2)24-27(17(28)15(12)9-22)11-25-5-7-26(8-6-25)16-4-3-14(10-23-16)18(19,20)21/h3-4,10H,5-8,11H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 9240078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).