ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

C31H37F5N6O2S — CID 158207451

About ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 158207451) has the molecular formula C31H37F5N6O2S and a molecular weight of 652.73 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 158207451
• Molecular Formula: C31H37F5N6O2S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.26
• IUPAC Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2nc(C)nc(Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
• InChI: InChI=1S/C31H37F5N6O2S/c1-4-44-27(43)7-9-40-10-12-41(13-11-40)30-28(33)24(37-20(3)38-30)17-26-39-29(25(45-26)18-42-8-5-6-19(42)2)21-14-22(31(34,35)36)16-23(32)15-21/h14-16,19H,4-13,17-18H2,1-3H3/t19-/m1/s1
• InChIKey: GBQYPWPVMJZNLX-LJQANCHMSA-N
• XLogP: 5.86
• TPSA: 74.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 158207451) is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2nc(C)nc(Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1.

What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is GBQYPWPVMJZNLX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37F5N6O2S/c1-4-44-27(43)7-9-40-10-12-41(13-11-40)30-28(33)24(37-20(3)38-30)17-26-39-29(25(45-26)18-42-8-5-6-19(42)2)21-14-22(31(34,35)36)16-23(32)15-21/h14-16,19H,4-13,17-18H2,1-3H3/t19-/m1/s1.

What are the key properties of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 652.73 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 158207451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).