(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O6 — CID 155848378

About (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155848378) has the molecular formula C24H26F9N5O6 and a molecular weight of 651.48 g/mol. Its IUPAC name is (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848378
• Molecular Formula: C24H26F9N5O6
• Molecular Weight: 651.48 g/mol
• Exact Mass: 651.17
• IUPAC Name: (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccc(C)n2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5.3C2HF3O2/c1-13-4-3-5-15(19-13)12-22-10-8-17-16(22)9-11-23(17)18-7-6-14(2)20-21-18;3*3-2(4,5)1(6)7/h3-7,16-17H,8-12H2,1-2H3;3*(H,6,7)/t16-,17+;;;/m1.../s1
• InChIKey: KVPOVAADXGBNGC-LEEPVOCISA-N
• XLogP: 4.24
• TPSA: 157.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155848378) is (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccc(C)n2)nn1.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 (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is KVPOVAADXGBNGC-LEEPVOCISA-N. The full InChI is InChI=1S/C18H23N5.3C2HF3O2/c1-13-4-3-5-15(19-13)12-22-10-8-17-16(22)9-11-23(17)18-7-6-14(2)20-21-18;3*3-2(4,5)1(6)7/h3-7,16-17H,8-12H2,1-2H3;3*(H,6,7)/t16-,17+;;;/m1.../s1.

What are the key properties of (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 651.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).