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

C19H21F3N6O — CID 138483626

IUPAC4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C19H21F3N6O/c1-3-15-13(5-4-6-24-15)17(19(20,21)22)27-7-8-28(12(2)11-27)16-10-25-26-18(29)14(16)9-23/h4-6,10,12,17H,3,7-8,11H2,1-2H3,(H,26,29)/t12-,17+/m1/s1
InChIKeyORAKAOHMRQWPLB-PXAZEXFGSA-N
MW406.41 g/mol
LogP2.41
Rot. Bonds4

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

4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138483626) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138483626
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F
InChIInChI=1S/C19H21F3N6O/c1-3-15-13(5-4-6-24-15)17(19(20,21)22)27-7-8-28(12(2)11-27)16-10-25-26-18(29)14(16)9-23/h4-6,10,12,17H,3,7-8,11H2,1-2H3,(H,26,29)/t12-,17+/m1/s1
InChIKeyORAKAOHMRQWPLB-PXAZEXFGSA-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)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138483626) is 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is CCc1ncccc1[C@H](N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F.
What is the InChIKey of 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is ORAKAOHMRQWPLB-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-3-15-13(5-4-6-24-15)17(19(20,21)22)27-7-8-28(12(2)11-27)16-10-25-26-18(29)14(16)9-23/h4-6,10,12,17H,3,7-8,11H2,1-2H3,(H,26,29)/t12-,17+/m1/s1.
What are the key properties of 4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-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)-4-[(1S)-1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138483626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).