ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C31H37ClF3N7O2S — CID 130225377

About ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 130225377) has the molecular formula C31H37ClF3N7O2S and a molecular weight of 664.20 g/mol. Its IUPAC name is ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• PubChem CID: 130225377
• Molecular Formula: C31H37ClF3N7O2S
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.24
• IUPAC Name: ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• SMILES: C=C(Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1)c1cnc(N2CCN(CCC(=O)OCC)CC2)cn1
• InChI: InChI=1S/C31H37ClF3N7O2S/c1-4-44-28(43)9-11-40-12-14-41(15-13-40)27-18-36-25(17-37-27)21(3)38-30-39-29(26(45-30)19-42-10-5-6-20(42)2)22-7-8-24(32)23(16-22)31(33,34)35/h7-8,16-18,20H,3-6,9-15,19H2,1-2H3,(H,38,39)/t20-/m1/s1
• InChIKey: ANKGUYGCWBDSTJ-HXUWFJFHSA-N
• XLogP: 6.41
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 130225377) is ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate is C=C(Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1)c1cnc(N2CCN(CCC(=O)OCC)CC2)cn1.

What is the InChIKey of ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The InChIKey is ANKGUYGCWBDSTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H37ClF3N7O2S/c1-4-44-28(43)9-11-40-12-14-41(15-13-40)27-18-36-25(17-37-27)21(3)38-30-39-29(26(45-30)19-42-10-5-6-20(42)2)22-7-8-24(32)23(16-22)31(33,34)35/h7-8,16-18,20H,3-6,9-15,19H2,1-2H3,(H,38,39)/t20-/m1/s1.

What are the key properties of ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 664.20 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130225377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).