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

C18H25F6N3O5S — CID 155834681

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

4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834681) has the molecular formula C18H25F6N3O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834681
• Molecular Formula: C18H25F6N3O5S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.14
• IUPAC Name: 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(C)[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H23N3OS.2C2HF3O2/c1-10-15-11(9-19-10)6-17-7-12-13(8-17)16(2)5-4-14(12)18-3;2*3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
• InChIKey: OZBCPUZKYQNCHP-LBQKQKPTSA-N
• XLogP: 2.87
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155834681) is 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(C)[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is OZBCPUZKYQNCHP-LBQKQKPTSA-N. The full InChI is InChI=1S/C14H23N3OS.2C2HF3O2/c1-10-15-11(9-19-10)6-17-7-12-13(8-17)16(2)5-4-14(12)18-3;2*3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1.

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

4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 509.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).