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

C24H30F9N3O7 — CID 155845345

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

(4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155845345) has the molecular formula C24H30F9N3O7 and a molecular weight of 643.50 g/mol. Its IUPAC name is (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845345
• Molecular Formula: C24H30F9N3O7
• Molecular Weight: 643.50 g/mol
• Exact Mass: 643.19
• IUPAC Name: (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(C2CCC2)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O.3C2HF3O2/c1-22-18-7-9-21(15-5-2-6-15)17-13-20(12-16(17)18)11-14-4-3-8-19-10-14;3*3-2(4,5)1(6)7/h3-4,8,10,15-18H,2,5-7,9,11-13H2,1H3;3*(H,6,7)/t16-,17+,18-;;;/m0.../s1
• InChIKey: DUAPSFMJCVZPAT-YPSNIBAWSA-N
• XLogP: 4.06
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155845345) is (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(C2CCC2)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DUAPSFMJCVZPAT-YPSNIBAWSA-N. The full InChI is InChI=1S/C18H27N3O.3C2HF3O2/c1-22-18-7-9-21(15-5-2-6-15)17-13-20(12-16(17)18)11-14-4-3-8-19-10-14;3*3-2(4,5)1(6)7/h3-4,8,10,15-18H,2,5-7,9,11-13H2,1H3;3*(H,6,7)/t16-,17+,18-;;;/m0.../s1.

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

(4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 643.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).