2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone

C23H27FN6O3S — CID 59564649

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(F)cc3-c3cnc(S(C)(=O)=O)nc3)CC2C)n1
InChIInChI=1S/C23H27FN6O3S/c1-15-9-16(2)30(27-15)14-22(31)29-8-7-28(13-17(29)3)21-6-5-19(24)10-20(21)18-11-25-23(26-12-18)34(4,32)33/h5-6,9-12,17H,7-8,13-14H2,1-4H3
InChIKeyYMLWBZAUTFJSEA-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.24
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 59564649) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID59564649
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(F)cc3-c3cnc(S(C)(=O)=O)nc3)CC2C)n1
InChIInChI=1S/C23H27FN6O3S/c1-15-9-16(2)30(27-15)14-22(31)29-8-7-28(13-17(29)3)21-6-5-19(24)10-20(21)18-11-25-23(26-12-18)34(4,32)33/h5-6,9-12,17H,7-8,13-14H2,1-4H3
InChIKeyYMLWBZAUTFJSEA-UHFFFAOYSA-N
XLogP2.24
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone (CID 59564649) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(F)cc3-c3cnc(S(C)(=O)=O)nc3)CC2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is YMLWBZAUTFJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-15-9-16(2)30(27-15)14-22(31)29-8-7-28(13-17(29)3)21-6-5-19(24)10-20(21)18-11-25-23(26-12-18)34(4,32)33/h5-6,9-12,17H,7-8,13-14H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 486.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 59564649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).