sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C33H39F3N7NaO4S — CID 118619609

About sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619609) has the molecular formula C33H39F3N7NaO4S and a molecular weight of 709.77 g/mol. Its IUPAC name is sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619609
• Molecular Formula: C33H39F3N7NaO4S
• Molecular Weight: 709.77 g/mol
• Exact Mass: 709.26
• IUPAC Name: sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)[O-])CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1.[Na+]
• InChI: InChI=1S/C33H40F3N7O4S.Na/c1-2-4-23-5-3-10-43(23)20-27-29(22-6-7-26(24(17-22)33(34,35)36)41-13-15-47-16-14-41)39-32(48-27)40-30(44)25-18-38-28(19-37-25)42-11-8-21(9-12-42)31(45)46;/h6-7,17-19,21,23H,2-5,8-16,20H2,1H3,(H,45,46)(H,39,40,44);/q;+1/p-1/t23-;/m1./s1
• InChIKey: YCYQLYANEZQMSK-GNAFDRTKSA-M
• XLogP: 1.44
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.77
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The IUPAC name of sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619609) is sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)[O-])CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1.[Na+].

What is the InChIKey of sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is YCYQLYANEZQMSK-GNAFDRTKSA-M. The full InChI is InChI=1S/C33H40F3N7O4S.Na/c1-2-4-23-5-3-10-43(23)20-27-29(22-6-7-26(24(17-22)33(34,35)36)41-13-15-47-16-14-41)39-32(48-27)40-30(44)25-18-38-28(19-37-25)42-11-8-21(9-12-42)31(45)46;/h6-7,17-19,21,23H,2-5,8-16,20H2,1H3,(H,45,46)(H,39,40,44);/q;+1/p-1/t23-;/m1./s1.

What are the key properties of sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 709.77 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).