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

C29H34F5N7O2S — CID 130234322

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

3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130234322) has the molecular formula C29H34F5N7O2S and a molecular weight of 639.70 g/mol. Its IUPAC name is 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130234322
• Molecular Formula: C29H34F5N7O2S
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.24
• IUPAC Name: 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3[C@H](C)CC[C@H]3C)s2)c(F)c(N2CCN(CCC(=O)O)CC2)n1
• InChI: InChI=1S/C29H34F5N7O2S/c1-16-4-5-17(2)41(16)15-22-25(19-12-20(29(32,33)34)14-21(30)13-19)37-28(44-22)38-26-24(31)27(36-18(3)35-26)40-10-8-39(9-11-40)7-6-23(42)43/h12-14,16-17H,4-11,15H2,1-3H3,(H,42,43)(H,35,36,37,38)/t16-,17-/m1/s1
• InChIKey: CWFWPRZPGBEJBG-IAGOWNOFSA-N
• XLogP: 5.92
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130234322) is 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3[C@H](C)CC[C@H]3C)s2)c(F)c(N2CCN(CCC(=O)O)CC2)n1.

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

The InChIKey is CWFWPRZPGBEJBG-IAGOWNOFSA-N. The full InChI is InChI=1S/C29H34F5N7O2S/c1-16-4-5-17(2)41(16)15-22-25(19-12-20(29(32,33)34)14-21(30)13-19)37-28(44-22)38-26-24(31)27(36-18(3)35-26)40-10-8-39(9-11-40)7-6-23(42)43/h12-14,16-17H,4-11,15H2,1-3H3,(H,42,43)(H,35,36,37,38)/t16-,17-/m1/s1.

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

3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 639.70 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).