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

C18H26F3N3O5S — CID 171693170

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

(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171693170) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 171693170
• Molecular Formula: C18H26F3N3O5S
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.15
• IUPAC Name: (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3cccnc3)C[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O3S.C2HF3O2/c1-3-23(20,21)19-8-6-16(22-2)14-11-18(12-15(14)19)10-13-5-4-7-17-9-13;3-2(4,5)1(6)7/h4-5,7,9,14-16H,3,6,8,10-12H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1
• InChIKey: QAICGEFPBYWRRV-FUQNERGOSA-N
• XLogP: 1.59
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 171693170) is (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3cccnc3)C[C@H]21.O=C(O)C(F)(F)F.

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

The InChIKey is QAICGEFPBYWRRV-FUQNERGOSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-3-23(20,21)19-8-6-16(22-2)14-11-18(12-15(14)19)10-13-5-4-7-17-9-13;3-2(4,5)1(6)7/h4-5,7,9,14-16H,3,6,8,10-12H2,1-2H3;(H,6,7)/t14-,15+,16+;/m0./s1.

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

(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).