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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C28H32F5N7O2S — CID 130234318

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-fluoropyrimidin-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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130234318) has the molecular formula C28H32F5N7O2S and a molecular weight of 625.67 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-fluoropyrimidin-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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130234318
• Molecular Formula: C28H32F5N7O2S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.23
• 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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F5N7O2S/c1-16-3-4-17(2)40(16)14-21-24(18-11-19(28(31,32)33)13-20(29)12-18)36-27(43-21)37-25-23(30)26(35-15-34-25)39-9-7-38(8-10-39)6-5-22(41)42/h11-13,15-17H,3-10,14H2,1-2H3,(H,41,42)(H,34,35,36,37)/t16-,17-/m1/s1
• InChIKey: CBDXLQAQJCNWLZ-IAGOWNOFSA-N
• XLogP: 5.61
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	5.61
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-fluoropyrimidin-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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130234318) 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-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(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,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?

The InChIKey is CBDXLQAQJCNWLZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H32F5N7O2S/c1-16-3-4-17(2)40(16)14-21-24(18-11-19(28(31,32)33)13-20(29)12-18)36-27(43-21)37-25-23(30)26(35-15-34-25)39-9-7-38(8-10-39)6-5-22(41)42/h11-13,15-17H,3-10,14H2,1-2H3,(H,41,42)(H,34,35,36,37)/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-fluoropyrimidin-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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 625.67 g/mol, XLogP of 5.61, 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-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).