4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C17H26F3N3O5S2 — CID 155831327

About 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155831327) has the molecular formula C17H26F3N3O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155831327
• Molecular Formula: C17H26F3N3O5S2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.13
• IUPAC Name: 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3csc(C)n3)C[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3O3S2.C2HF3O2/c1-4-23(19,20)18-6-5-15(21-3)13-8-17(9-14(13)18)7-12-10-22-11(2)16-12;3-2(4,5)1(6)7/h10,13-15H,4-9H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1
• InChIKey: YBDOXRPOIFHKKN-ONAKXNSWSA-N
• XLogP: 1.96
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155831327) is 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3csc(C)n3)C[C@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

The InChIKey is YBDOXRPOIFHKKN-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H25N3O3S2.C2HF3O2/c1-4-23(19,20)18-6-5-15(21-3)13-8-17(9-14(13)18)7-12-10-22-11(2)16-12;3-2(4,5)1(6)7/h10,13-15H,4-9H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1.

What are the key properties of 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?

4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).