2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C30H35F3N6O4S — CID 158151180

About 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 158151180) has the molecular formula C30H35F3N6O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 158151180
• Molecular Formula: C30H35F3N6O4S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.24
• IUPAC Name: 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: Cc1cc(OC(F)(F)F)cc(-c2nc(CC(=O)c3cnc(N4CCN(C(C)C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)c1
• InChI: InChI=1S/C30H35F3N6O4S/c1-18-11-21(13-22(12-18)43-30(31,32)33)28-25(17-39-6-4-5-19(39)2)44-27(36-28)14-24(40)23-15-35-26(16-34-23)38-9-7-37(8-10-38)20(3)29(41)42/h11-13,15-16,19-20H,4-10,14,17H2,1-3H3,(H,41,42)/t19-,20?/m1/s1
• InChIKey: FVDAZXXGULMBRE-FIWHBWSRSA-N
• XLogP: 4.81
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 158151180) is 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is Cc1cc(OC(F)(F)F)cc(-c2nc(CC(=O)c3cnc(N4CCN(C(C)C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)c1.

What is the InChIKey of 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is FVDAZXXGULMBRE-FIWHBWSRSA-N. The full InChI is InChI=1S/C30H35F3N6O4S/c1-18-11-21(13-22(12-18)43-30(31,32)33)28-25(17-39-6-4-5-19(39)2)44-27(36-28)14-24(40)23-15-35-26(16-34-23)38-9-7-37(8-10-38)20(3)29(41)42/h11-13,15-16,19-20H,4-10,14,17H2,1-3H3,(H,41,42)/t19-,20?/m1/s1.

What are the key properties of 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?

2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 632.71 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 158151180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).