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

C31H40F3N7O4S — CID 138638525

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

3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 138638525) has the molecular formula C31H40F3N7O4S and a molecular weight of 663.77 g/mol. Its IUPAC name is 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 138638525
• Molecular Formula: C31H40F3N7O4S
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.28
• IUPAC Name: 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: CCOc1ccc(-c2nc(NC(O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2CC)cc1C(F)(F)F
• InChI: InChI=1S/C31H40F3N7O4S/c1-3-21-6-5-10-41(21)19-25-28(20-7-8-24(45-4-2)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)11-9-27(42)43/h7-8,16-18,21,29,44H,3-6,9-15,19H2,1-2H3,(H,37,38)(H,42,43)/t21-,29?/m1/s1
• InChIKey: FRVCPFGJMZBIIS-QYWNIODHSA-N
• XLogP: 5.09
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 138638525) is 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CCOc1ccc(-c2nc(NC(O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2CC)cc1C(F)(F)F.

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

The InChIKey is FRVCPFGJMZBIIS-QYWNIODHSA-N. The full InChI is InChI=1S/C31H40F3N7O4S/c1-3-21-6-5-10-41(21)19-25-28(20-7-8-24(45-4-2)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)11-9-27(42)43/h7-8,16-18,21,29,44H,3-6,9-15,19H2,1-2H3,(H,37,38)(H,42,43)/t21-,29?/m1/s1.

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

3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 663.77 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 138638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).