ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

C31H36F4N6O3S — CID 158722841

About ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (PubChem CID 158722841) has the molecular formula C31H36F4N6O3S and a molecular weight of 648.73 g/mol. Its IUPAC name is ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
• PubChem CID: 158722841
• Molecular Formula: C31H36F4N6O3S
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.25
• IUPAC Name: ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2cnc(C(=O)Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)[C@H](C)C1
• InChI: InChI=1S/C31H36F4N6O3S/c1-4-44-29(43)18-39-8-9-41(20(3)16-39)27-15-36-24(14-37-27)25(42)13-28-38-30(26(45-28)17-40-7-5-6-19(40)2)21-10-22(31(33,34)35)12-23(32)11-21/h10-12,14-15,19-20H,4-9,13,16-18H2,1-3H3/t19-,20-/m1/s1
• InChIKey: IKDCNTNPJQILDP-WOJBJXKFSA-N
• XLogP: 5.24
• TPSA: 91.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (CID 158722841) is ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cnc(C(=O)Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)[C@H](C)C1.

What is the InChIKey of ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The InChIKey is IKDCNTNPJQILDP-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H36F4N6O3S/c1-4-44-29(43)18-39-8-9-41(20(3)16-39)27-15-36-24(14-37-27)25(42)13-28-38-30(26(45-28)17-40-7-5-6-19(40)2)21-10-22(31(33,34)35)12-23(32)11-21/h10-12,14-15,19-20H,4-9,13,16-18H2,1-3H3/t19-,20-/m1/s1.

What are the key properties of ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate has a molecular weight of 648.73 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 158722841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).