3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C30H38F3N7O3S — CID 130225470

About 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 130225470) has the molecular formula C30H38F3N7O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 130225470
• Molecular Formula: C30H38F3N7O3S
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.27
• IUPAC Name: 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: Cc1cc(-c2nc(NC(O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H38F3N7O3S/c1-19-13-21(15-22(14-19)30(31,32)33)27-24(18-40-7-4-3-5-20(40)2)44-29(36-27)37-28(43)23-16-35-25(17-34-23)39-11-9-38(10-12-39)8-6-26(41)42/h13-17,20,28,43H,3-12,18H2,1-2H3,(H,36,37)(H,41,42)/t20-,28?/m1/s1
• InChIKey: JEABMCJFQPZZJW-HFLPEKOISA-N
• XLogP: 5.00
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 130225470) is 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is Cc1cc(-c2nc(NC(O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is JEABMCJFQPZZJW-HFLPEKOISA-N. The full InChI is InChI=1S/C30H38F3N7O3S/c1-19-13-21(15-22(14-19)30(31,32)33)27-24(18-40-7-4-3-5-20(40)2)44-29(36-27)37-28(43)23-16-35-25(17-34-23)39-11-9-38(10-12-39)8-6-26(41)42/h13-17,20,28,43H,3-12,18H2,1-2H3,(H,36,37)(H,41,42)/t20-,28?/m1/s1.

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

3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 633.74 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[hydroxy-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130225470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).