2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

C22H21F6N7O2S — CID 121485722

IUPAC2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIInChI=1S/C22H21F6N7O2S/c23-21(24,25)19-29-7-13(8-30-19)17-18(38-20(31-17)22(26,27)28)33-5-6-35(14(9-33)11-36)16(37)10-34-4-3-15(32-34)12-1-2-12/h3-4,7-8,12,14,36H,1-2,5-6,9-11H2/t14-/m0/s1
InChIKeyXLDNJQXRMYVGDR-AWEZNQCLSA-N
MW561.51 g/mol
LogP3.42
Rot. Bonds6

About 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 121485722) has the molecular formula C22H21F6N7O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
PubChem CID121485722
Molecular FormulaC22H21F6N7O2S
Molecular Weight561.51 g/mol
Exact Mass561.14
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIInChI=1S/C22H21F6N7O2S/c23-21(24,25)19-29-7-13(8-30-19)17-18(38-20(31-17)22(26,27)28)33-5-6-35(14(9-33)11-36)16(37)10-34-4-3-15(32-34)12-1-2-12/h3-4,7-8,12,14,36H,1-2,5-6,9-11H2/t14-/m0/s1
InChIKeyXLDNJQXRMYVGDR-AWEZNQCLSA-N
XLogP3.42
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 121485722) is 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is O=C(Cn1ccc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is XLDNJQXRMYVGDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F6N7O2S/c23-21(24,25)19-29-7-13(8-30-19)17-18(38-20(31-17)22(26,27)28)33-5-6-35(14(9-33)11-36)16(37)10-34-4-3-15(32-34)12-1-2-12/h3-4,7-8,12,14,36H,1-2,5-6,9-11H2/t14-/m0/s1.
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 561.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121485722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).