(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)

C25H25F9N4O7 — CID 155837766

About (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)

(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155837766) has the molecular formula C25H25F9N4O7 and a molecular weight of 664.48 g/mol. Its IUPAC name is (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837766
• Molecular Formula: C25H25F9N4O7
• Molecular Weight: 664.48 g/mol
• Exact Mass: 664.16
• IUPAC Name: (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccn3)C[C@@H]2CCN1Cc1cccnc1
• InChI: InChI=1S/C19H22N4O.3C2HF3O2/c24-19-18-14-22(13-17-5-1-2-8-21-17)12-16(18)6-9-23(19)11-15-4-3-7-20-10-15;3*3-2(4,5)1(6)7/h1-5,7-8,10,16,18H,6,9,11-14H2;3*(H,6,7)/t16-,18-;;;/m0.../s1
• InChIKey: MGTUMSHXYCYYJW-ACYYMXRXSA-N
• XLogP: 3.86
• TPSA: 161.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) (CID 155837766) is (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccn3)C[C@@H]2CCN1Cc1cccnc1.

What is the InChIKey of (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MGTUMSHXYCYYJW-ACYYMXRXSA-N. The full InChI is InChI=1S/C19H22N4O.3C2HF3O2/c24-19-18-14-22(13-17-5-1-2-8-21-17)12-16(18)6-9-23(19)11-15-4-3-7-20-10-15;3*3-2(4,5)1(6)7/h1-5,7-8,10,16,18H,6,9,11-14H2;3*(H,6,7)/t16-,18-;;;/m0.../s1.

What are the key properties of (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)?

(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 664.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).