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

C19H27F6N3O5S — CID 155833649

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

2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833649) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833649
• Molecular Formula: C19H27F6N3O5S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1C[C@@H]2[C@@H](OC)CCN(Cc3nc(C)cs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3OS.2C2HF3O2/c1-4-17-7-12-13(8-17)18(6-5-14(12)19-3)9-15-16-11(2)10-20-15;2*3-2(4,5)1(6)7/h10,12-14H,4-9H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
• InChIKey: DZSHLARSMBELKG-LBQKQKPTSA-N
• XLogP: 3.26
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155833649) is 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CCN1C[C@@H]2[C@@H](OC)CCN(Cc3nc(C)cs3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DZSHLARSMBELKG-LBQKQKPTSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1-4-17-7-12-13(8-17)18(6-5-14(12)19-3)9-15-16-11(2)10-20-15;2*3-2(4,5)1(6)7/h10,12-14H,4-9H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1.

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

2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).