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

C23H23F6N7O2S — CID 121485700

IUPAC2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C23H23F6N7O2S/c24-22(25,26)20-30-9-14(10-31-20)18-19(39-21(32-18)23(27,28)29)34-6-7-36(15(11-34)4-8-37)17(38)12-35-5-3-16(33-35)13-1-2-13/h3,5,9-10,13,15,37H,1-2,4,6-8,11-12H2/t15-/m1/s1
InChIKeyYTLUUFZLGZMZDK-OAHLLOKOSA-N
MW575.54 g/mol
LogP3.81
Rot. Bonds7

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

2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 121485700) has the molecular formula C23H23F6N7O2S and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-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-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
PubChem CID121485700
Molecular FormulaC23H23F6N7O2S
Molecular Weight575.54 g/mol
Exact Mass575.15
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C23H23F6N7O2S/c24-22(25,26)20-30-9-14(10-31-20)18-19(39-21(32-18)23(27,28)29)34-6-7-36(15(11-34)4-8-37)17(38)12-35-5-3-16(33-35)13-1-2-13/h3,5,9-10,13,15,37H,1-2,4,6-8,11-12H2/t15-/m1/s1
InChIKeyYTLUUFZLGZMZDK-OAHLLOKOSA-N
XLogP3.81
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-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-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 121485700) is 2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-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-[(2R)-2-(2-hydroxyethyl)-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-[(2R)-2-(2-hydroxyethyl)-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]1CCO.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is YTLUUFZLGZMZDK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F6N7O2S/c24-22(25,26)20-30-9-14(10-31-20)18-19(39-21(32-18)23(27,28)29)34-6-7-36(15(11-34)4-8-37)17(38)12-35-5-3-16(33-35)13-1-2-13/h3,5,9-10,13,15,37H,1-2,4,6-8,11-12H2/t15-/m1/s1.
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
2-(3-cyclopropylpyrazol-1-yl)-1-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 575.54 g/mol, XLogP of 3.81, 7 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-[(2R)-2-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121485700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).