3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

C28H33F4N7O3S — CID 126741251

About 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 126741251) has the molecular formula C28H33F4N7O3S and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 126741251
• Molecular Formula: C28H33F4N7O3S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.23
• IUPAC Name: 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
• SMILES: CCN(CC)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@H](C)C3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H33F4N7O3S/c1-4-37(5-2)16-22-25(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-26(42)21-13-34-23(14-33-21)39-9-8-38(17(3)15-39)7-6-24(40)41/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42)/t17-/m1/s1
• InChIKey: HVKBNFPYZRQFGJ-QGZVFWFLSA-N
• XLogP: 4.84
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 126741251) is 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is CCN(CC)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@H](C)C3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

The InChIKey is HVKBNFPYZRQFGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33F4N7O3S/c1-4-37(5-2)16-22-25(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-26(42)21-13-34-23(14-33-21)39-9-8-38(17(3)15-39)7-6-24(40)41/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42)/t17-/m1/s1.

What are the key properties of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid?

3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 623.68 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 126741251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).