3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C29H33F5N6O2S — CID 158958302

About 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 158958302) has the molecular formula C29H33F5N6O2S and a molecular weight of 624.68 g/mol. Its IUPAC name is 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 158958302
• Molecular Formula: C29H33F5N6O2S
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.23
• IUPAC Name: 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CC[C@H](C)N1Cc1sc(Cc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F5N6O2S/c1-17-3-4-18(2)40(17)15-23-27(19-11-20(29(32,33)34)13-21(30)12-19)37-24(43-23)14-22-26(31)28(36-16-35-22)39-9-7-38(8-10-39)6-5-25(41)42/h11-13,16-18H,3-10,14-15H2,1-2H3,(H,41,42)/t17-,18+
• InChIKey: JMHGWLBROHMEPN-HDICACEKSA-N
• XLogP: 5.46
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 158958302) is 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CC[C@H](C)N1Cc1sc(Cc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The InChIKey is JMHGWLBROHMEPN-HDICACEKSA-N. The full InChI is InChI=1S/C29H33F5N6O2S/c1-17-3-4-18(2)40(17)15-23-27(19-11-20(29(32,33)34)13-21(30)12-19)37-24(43-23)14-22-26(31)28(36-16-35-22)39-9-7-38(8-10-39)6-5-25(41)42/h11-13,16-18H,3-10,14-15H2,1-2H3,(H,41,42)/t17-,18+.

What are the key properties of 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 624.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 158958302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).