3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C30H36F4N6O3S — CID 161290721

About 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 161290721) has the molecular formula C30H36F4N6O3S and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 161290721
• Molecular Formula: C30H36F4N6O3S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.25
• IUPAC Name: 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: CC(C)N(Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C30H36F4N6O3S/c1-18(2)40(19(3)4)17-25-29(20-11-21(30(32,33)34)13-22(31)12-20)37-27(44-25)14-24(41)23-15-36-26(16-35-23)39-9-7-38(8-10-39)6-5-28(42)43/h11-13,15-16,18-19H,5-10,14,17H2,1-4H3,(H,42,43)
• InChIKey: VGHQSHOVYZHCDH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 161290721) is 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CC(C)N(Cc1sc(CC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is VGHQSHOVYZHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N6O3S/c1-18(2)40(19(3)4)17-25-29(20-11-21(30(32,33)34)13-22(31)12-20)37-27(44-25)14-24(41)23-15-36-26(16-35-23)39-9-7-38(8-10-39)6-5-28(42)43/h11-13,15-16,18-19H,5-10,14,17H2,1-4H3,(H,42,43).

What are the key properties of 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 636.72 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 161290721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).