4-[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]butanoic acid

C31H38F3N7O4S — CID 138639492

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 138639492) has the molecular formula C31H38F3N7O4S and a molecular weight of 661.75 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

• Compound Name: 4-[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]butanoic acid
• PubChem CID: 138639492
• Molecular Formula: C31H38F3N7O4S
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.27
• IUPAC Name: 4-[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]butanoic acid
• SMILES: CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCCC(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H38F3N7O4S/c1-3-21-6-4-11-41(21)19-25-28(20-8-9-24(45-2)22(16-20)31(32,33)34)37-30(46-25)38-29(44)23-17-36-26(18-35-23)40-14-12-39(13-15-40)10-5-7-27(42)43/h8-9,16-18,21H,3-7,10-15,19H2,1-2H3,(H,42,43)(H,37,38,44)
• InChIKey: KCRJLXRNMMUMEE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[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]butanoic acid?

The IUPAC name of 4-[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]butanoic acid (CID 138639492) is 4-[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]butanoic acid.

What is the SMILES notation for 4-[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]butanoic acid?

The canonical SMILES for 4-[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]butanoic acid is CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCCC(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1.

What is the InChIKey of 4-[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]butanoic acid?

The InChIKey is KCRJLXRNMMUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O4S/c1-3-21-6-4-11-41(21)19-25-28(20-8-9-24(45-2)22(16-20)31(32,33)34)37-30(46-25)38-29(44)23-17-36-26(18-35-23)40-14-12-39(13-15-40)10-5-7-27(42)43/h8-9,16-18,21H,3-7,10-15,19H2,1-2H3,(H,42,43)(H,37,38,44).

What are the key properties of 4-[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]butanoic acid?

4-[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]butanoic acid has a molecular weight of 661.75 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]butanoic acid is sourced from PubChem (CID 138639492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).