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

C19H21F3N6O — CID 138483623

IUPAC4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN([C@@H](C)c2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-12-11-27(6-7-28(12)17-10-25-26-18(29)15(17)9-23)13(2)14-4-3-5-24-16(14)8-19(20,21)22/h3-5,10,12-13H,6-8,11H2,1-2H3,(H,26,29)/t12-,13+/m1/s1
InChIKeyJSEPBKMLPMZKNI-OLZOCXBDSA-N
MW406.41 g/mol
LogP2.41
Rot. Bonds4

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

4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138483623) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138483623
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN([C@@H](C)c2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-12-11-27(6-7-28(12)17-10-25-26-18(29)15(17)9-23)13(2)14-4-3-5-24-16(14)8-19(20,21)22/h3-5,10,12-13H,6-8,11H2,1-2H3,(H,26,29)/t12-,13+/m1/s1
InChIKeyJSEPBKMLPMZKNI-OLZOCXBDSA-N
XLogP2.41
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138483623) is 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is C[C@@H]1CN([C@@H](C)c2cccnc2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N.
What is the InChIKey of 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is JSEPBKMLPMZKNI-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-12-11-27(6-7-28(12)17-10-25-26-18(29)15(17)9-23)13(2)14-4-3-5-24-16(14)8-19(20,21)22/h3-5,10,12-13H,6-8,11H2,1-2H3,(H,26,29)/t12-,13+/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 406.41 g/mol, XLogP of 2.41, 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-[(1S)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138483623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).