1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone

C20H26F3N7O — CID 155385457

IUPAC1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)[C@@H](C)CN1
InChIInChI=1S/C20H26F3N7O/c1-12-9-30(14(3)7-24-12)18(31)11-28-10-15(8-25-28)16-6-17(20(21,22)23)27-19(26-16)29-5-4-13(29)2/h6,8,10,12-14,24H,4-5,7,9,11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyDTGFVGNGXJPZEE-RDBSUJKOSA-N
MW437.47 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone

1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone (PubChem CID 155385457) has the molecular formula C20H26F3N7O and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone
PubChem CID155385457
Molecular FormulaC20H26F3N7O
Molecular Weight437.47 g/mol
Exact Mass437.22
IUPAC Name1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)[C@@H](C)CN1
InChIInChI=1S/C20H26F3N7O/c1-12-9-30(14(3)7-24-12)18(31)11-28-10-15(8-25-28)16-6-17(20(21,22)23)27-19(26-16)29-5-4-13(29)2/h6,8,10,12-14,24H,4-5,7,9,11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyDTGFVGNGXJPZEE-RDBSUJKOSA-N
XLogP2.17
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone (CID 155385457) is 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone is C[C@@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)[C@@H](C)CN1.
What is the InChIKey of 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone?
The InChIKey is DTGFVGNGXJPZEE-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H26F3N7O/c1-12-9-30(14(3)7-24-12)18(31)11-28-10-15(8-25-28)16-6-17(20(21,22)23)27-19(26-16)29-5-4-13(29)2/h6,8,10,12-14,24H,4-5,7,9,11H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone?
1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone has a molecular weight of 437.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 155385457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).