4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C18H19F3N6O — CID 138471941

IUPAC4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN(Cc2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C18H19F3N6O/c1-12-10-26(11-13-3-2-4-23-15(13)7-18(19,20)21)5-6-27(12)16-9-24-25-17(28)14(16)8-22/h2-4,9,12H,5-7,10-11H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeySOVKHUVVOMURDF-GFCCVEGCSA-N
MW392.39 g/mol
LogP1.85
Rot. Bonds4

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

4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138471941) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138471941
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN(Cc2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C18H19F3N6O/c1-12-10-26(11-13-3-2-4-23-15(13)7-18(19,20)21)5-6-27(12)16-9-24-25-17(28)14(16)8-22/h2-4,9,12H,5-7,10-11H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeySOVKHUVVOMURDF-GFCCVEGCSA-N
XLogP1.85
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Benzyl-1-piperazinyl)-N'-(1-(4-pyridinyl)ethylidene)acetohydrazide
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2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
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2-benzyl-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 46182771
4-(4,4-dimethylpiperidin-1-yl)-8-ethyl-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
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2-[4-(4-methylbenzyl)piperazin-1-yl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
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5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
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5-[methyl(2-phenylethyl)amino]-2-(2-pyridinylmethyl)-3(2H)-pyridazinone
CID 28346706
5-chloro-4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 155551823
3-Hydroxy-6-(3-pyridinyl)-4-(trifluoromethyl)pyridazine
CID 12170157
2-(7-((2S,5R)-2,5-diethyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636941
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636942

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138471941) is 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is C[C@@H]1CN(Cc2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N.
What is the InChIKey of 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is SOVKHUVVOMURDF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-12-10-26(11-13-3-2-4-23-15(13)7-18(19,20)21)5-6-27(12)16-9-24-25-17(28)14(16)8-22/h2-4,9,12H,5-7,10-11H2,1H3,(H,25,28)/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138471941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).