[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate

C21H24F3N5O3 — CID 167442932

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C21H24F3N5O3/c1-13(8-14-9-17(21(22,23)24)18(30)25-10-14)32-20(31)29-6-4-28(5-7-29)19-26-11-16(12-27-19)15-2-3-15/h9-13,15H,2-8H2,1H3,(H,25,30)/t13-/m0/s1
InChIKeyQJLRFSGVGLVYNO-ZDUSSCGKSA-N
MW451.45 g/mol
LogP2.95
Rot. Bonds5

About [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442932) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442932
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C21H24F3N5O3/c1-13(8-14-9-17(21(22,23)24)18(30)25-10-14)32-20(31)29-6-4-28(5-7-29)19-26-11-16(12-27-19)15-2-3-15/h9-13,15H,2-8H2,1H3,(H,25,30)/t13-/m0/s1
InChIKeyQJLRFSGVGLVYNO-ZDUSSCGKSA-N
XLogP2.95
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate (CID 167442932) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate is C[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(C3CC3)cn2)CC1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is QJLRFSGVGLVYNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-13(8-14-9-17(21(22,23)24)18(30)25-10-14)32-20(31)29-6-4-28(5-7-29)19-26-11-16(12-27-19)15-2-3-15/h9-13,15H,2-8H2,1H3,(H,25,30)/t13-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-cyclopropylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).