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

C23H28F3N5O3 — CID 167442760

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C3CC3)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N5O3/c1-13-12-31(14(2)11-30(13)21-28-9-18(10-29-21)17-4-5-17)22(33)34-15(3)6-16-7-19(23(24,25)26)20(32)27-8-16/h7-10,13-15,17H,4-6,11-12H2,1-3H3,(H,27,32)/t13-,14+,15-/m0/s1
InChIKeyMUBXSNRULGTGSE-ZNMIVQPWSA-N
MW479.50 g/mol
LogP3.73
Rot. Bonds5

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

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 167442760) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID167442760
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C3CC3)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N5O3/c1-13-12-31(14(2)11-30(13)21-28-9-18(10-29-21)17-4-5-17)22(33)34-15(3)6-16-7-19(23(24,25)26)20(32)27-8-16/h7-10,13-15,17H,4-6,11-12H2,1-3H3,(H,27,32)/t13-,14+,15-/m0/s1
InChIKeyMUBXSNRULGTGSE-ZNMIVQPWSA-N
XLogP3.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US20240351997, Example 155
CID 167442745
US20240351997, Example 183
CID 167442746
US20240351997, Example 157
CID 167442747
US20240351997, Example 179
CID 167442750
US20240351997, Example 163
CID 167442754
US20240351997, Example 91
CID 167442767
US20240351997, Example 184
CID 167442768
US20240351997, Example 165
CID 167442769
US20240351997, Example 44
CID 167442772
US20240351997, Example 67
CID 167442782
US20240351997, Example 73
CID 167442783
US20240351997, Example 53
CID 167442786

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 167442760) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C3CC3)cn2)[C@@H](C)CN1C(=O)O[C@@H](C)Cc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MUBXSNRULGTGSE-ZNMIVQPWSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-13-12-31(14(2)11-30(13)21-28-9-18(10-29-21)17-4-5-17)22(33)34-15(3)6-16-7-19(23(24,25)26)20(32)27-8-16/h7-10,13-15,17H,4-6,11-12H2,1-3H3,(H,27,32)/t13-,14+,15-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.73, 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] (2R,5S)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167442760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).