3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

C25H26F5N7O2S — CID 131997042

About 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 131997042) has the molecular formula C25H26F5N7O2S and a molecular weight of 583.59 g/mol. Its IUPAC name is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 131997042
• Molecular Formula: C25H26F5N7O2S
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.18
• IUPAC Name: 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
• SMILES: CC1CN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2cc(F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H26F5N7O2S/c1-14-11-37(12-14)23-20(15-8-16(25(28,29)30)10-17(26)9-15)33-24(40-23)34-21-19(27)22(32-13-31-21)36-6-4-35(5-7-36)3-2-18(38)39/h8-10,13-14H,2-7,11-12H2,1H3,(H,38,39)(H,31,32,33,34)
• InChIKey: YHKLZZGEEOVOTH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 131997042) is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is CC1CN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2cc(F)cc(C(F)(F)F)c2)C1.

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

The InChIKey is YHKLZZGEEOVOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N7O2S/c1-14-11-37(12-14)23-20(15-8-16(25(28,29)30)10-17(26)9-15)33-24(40-23)34-21-19(27)22(32-13-31-21)36-6-4-35(5-7-36)3-2-18(38)39/h8-10,13-14H,2-7,11-12H2,1H3,(H,38,39)(H,31,32,33,34).

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

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 583.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methylazetidin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 131997042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).