ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C30H37F3N8O4S — CID 129020806

About ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 129020806) has the molecular formula C30H37F3N8O4S and a molecular weight of 662.74 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
• PubChem CID: 129020806
• Molecular Formula: C30H37F3N8O4S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.26
• IUPAC Name: ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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(-c4cnc(OC)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
• InChI: InChI=1S/C30H37F3N8O4S/c1-4-45-25(42)7-9-39-10-12-40(13-11-39)24-17-34-22(16-35-24)27(43)38-29-37-26(23(46-29)18-41-8-5-6-19(41)2)20-14-21(30(31,32)33)28(44-3)36-15-20/h14-17,19H,4-13,18H2,1-3H3,(H,37,38,43)/t19-/m1/s1
• InChIKey: IOJLKLDTQMRGQP-LJQANCHMSA-N
• XLogP: 4.33
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 129020806) is ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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(-c4cnc(OC)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.

What is the InChIKey of ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?

The InChIKey is IOJLKLDTQMRGQP-LJQANCHMSA-N. The full InChI is InChI=1S/C30H37F3N8O4S/c1-4-45-25(42)7-9-39-10-12-40(13-11-39)24-17-34-22(16-35-24)27(43)38-29-37-26(23(46-29)18-41-8-5-6-19(41)2)20-14-21(30(31,32)33)28(44-3)36-15-20/h14-17,19H,4-13,18H2,1-3H3,(H,37,38,43)/t19-/m1/s1.

What are the key properties of ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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 662.74 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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 129020806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).