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

C30H35ClF3N7O3S — CID 129016440

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

ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 129016440) has the molecular formula C30H35ClF3N7O3S and a molecular weight of 666.17 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• PubChem CID: 129016440
• Molecular Formula: C30H35ClF3N7O3S
• Molecular Weight: 666.17 g/mol
• Exact Mass: 665.22
• IUPAC Name: ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
• InChI: InChI=1S/C30H35ClF3N7O3S/c1-3-44-26(42)6-8-39-9-11-40(12-10-39)25-17-35-23(16-36-25)28(43)38-29-37-27(24(45-29)18-41-7-4-5-19(41)2)20-13-21(30(32,33)34)15-22(31)14-20/h13-17,19H,3-12,18H2,1-2H3,(H,37,38,43)/t19-/m1/s1
• InChIKey: YBGRJQPCIKMARA-LJQANCHMSA-N
• XLogP: 5.58
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.17
LogP ≤ 5	5.58
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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 129016440) is ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.

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

The InChIKey is YBGRJQPCIKMARA-LJQANCHMSA-N. The full InChI is InChI=1S/C30H35ClF3N7O3S/c1-3-44-26(42)6-8-39-9-11-40(12-10-39)25-17-35-23(16-36-25)28(43)38-29-37-27(24(45-29)18-41-7-4-5-19(41)2)20-13-21(30(32,33)34)15-22(31)14-20/h13-17,19H,3-12,18H2,1-2H3,(H,37,38,43)/t19-/m1/s1.

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

ethyl 3-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 666.17 g/mol, XLogP of 5.58, 10 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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 129016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).