ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C32H39BrF3N7O3S — CID 126741294

About ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 126741294) has the molecular formula C32H39BrF3N7O3S and a molecular weight of 738.67 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• PubChem CID: 126741294
• Molecular Formula: C32H39BrF3N7O3S
• Molecular Weight: 738.67 g/mol
• Exact Mass: 737.20
• IUPAC Name: ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Br)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C(C)C)s3)cn2)CC1
• InChI: InChI=1S/C32H39BrF3N7O3S/c1-4-46-28(44)7-9-41-10-12-42(13-11-41)27-18-37-24(17-38-27)30(45)40-31-39-29(21-14-22(32(34,35)36)16-23(33)15-21)26(47-31)19-43-8-5-6-25(43)20(2)3/h14-18,20,25H,4-13,19H2,1-3H3,(H,39,40,45)/t25-/m0/s1
• InChIKey: PKLJWGVYOJTEEF-VWLOTQADSA-N
• XLogP: 6.33
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.67
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 126741294) is ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Br)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C(C)C)s3)cn2)CC1.

What is the InChIKey of ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The InChIKey is PKLJWGVYOJTEEF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39BrF3N7O3S/c1-4-46-28(44)7-9-41-10-12-42(13-11-41)27-18-37-24(17-38-27)30(45)40-31-39-29(21-14-22(32(34,35)36)16-23(33)15-21)26(47-31)19-43-8-5-6-25(43)20(2)3/h14-18,20,25H,4-13,19H2,1-3H3,(H,39,40,45)/t25-/m0/s1.

What are the key properties of ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 738.67 g/mol, XLogP of 6.33, 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-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 126741294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).