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

C29H34F3N7O3S — CID 129016314

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

3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016314) has the molecular formula C29H34F3N7O3S and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 129016314
• Molecular Formula: C29H34F3N7O3S
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.24
• IUPAC Name: 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F3N7O3S/c1-2-21-7-4-9-39(21)18-23-26(19-5-3-6-20(15-19)29(30,31)32)35-28(43-23)36-27(42)22-16-34-24(17-33-22)38-13-11-37(12-14-38)10-8-25(40)41/h3,5-6,15-17,21H,2,4,7-14,18H2,1H3,(H,40,41)(H,35,36,42)/t21-/m1/s1
• InChIKey: YVVIABZMOSDQMM-OAQYLSRUSA-N
• XLogP: 4.84
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016314) is 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is YVVIABZMOSDQMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34F3N7O3S/c1-2-21-7-4-9-39(21)18-23-26(19-5-3-6-20(15-19)29(30,31)32)35-28(43-23)36-27(42)22-16-34-24(17-33-22)38-13-11-37(12-14-38)10-8-25(40)41/h3,5-6,15-17,21H,2,4,7-14,18H2,1H3,(H,40,41)(H,35,36,42)/t21-/m1/s1.

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

3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 617.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).