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

C30H36F3N7O4S — CID 129016474

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

3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016474) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-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-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 129016474
• Molecular Formula: C30H36F3N7O4S
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.25
• IUPAC Name: 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N7O4S/c1-3-20-5-4-9-40(20)18-24-27(19-6-7-23(44-2)21(15-19)30(31,32)33)36-29(45-24)37-28(43)22-16-35-25(17-34-22)39-13-11-38(12-14-39)10-8-26(41)42/h6-7,15-17,20H,3-5,8-14,18H2,1-2H3,(H,41,42)(H,36,37,43)
• InChIKey: FVPQBBULDFOEBT-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-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-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016474) is 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-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-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-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-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1.

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

The InChIKey is FVPQBBULDFOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-3-20-5-4-9-40(20)18-24-27(19-6-7-23(44-2)21(15-19)30(31,32)33)36-29(45-24)37-28(43)22-16-35-25(17-34-22)39-13-11-38(12-14-39)10-8-26(41)42/h6-7,15-17,20H,3-5,8-14,18H2,1-2H3,(H,41,42)(H,36,37,43).

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

3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 647.72 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).