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

C19H21F3N6O — CID 138483903

IUPAC4-[(2R)-4-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1ncccc1C(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-MTATWXBHSA-N
MW406.41 g/mol
LogP2.41
Rot. Bonds4

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

4-[(2R)-4-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138483903) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[(2R)-4-[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-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138483903
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name4-[(2R)-4-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCc1ncccc1C(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-MTATWXBHSA-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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Related Compounds

CID 9617944
CID 9617944
CID 10409530
CID 10409530
CID 10454455
CID 10454455
CID 46182771
CID 46182771
CID 168276628
CID 168276628
CID 5513876
CID 5513876
CID 138484037
CID 138484037
CID 28346706
CID 28346706
CID 155551823
CID 155551823
CID 12170157
CID 12170157
CID 172636941
CID 172636941
CID 172636942
CID 172636942

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[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-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138483903) is 4-[(2R)-4-[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-[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-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is CCc1ncccc1C(N1CCN(c2cn[nH]c(=O)c2C#N)[C@H](C)C1)C(F)(F)F.
What is the InChIKey of 4-[(2R)-4-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is ORAKAOHMRQWPLB-MTATWXBHSA-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-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-4-[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-[1-(2-ethyl-3-pyridinyl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138483903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).