[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine

C44H49BrN12O2 — CID 158295921

About [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine (PubChem CID 158295921) has the molecular formula C44H49BrN12O2 and a molecular weight of 857.86 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine.

Molecular Properties

• Compound Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine
• PubChem CID: 158295921
• Molecular Formula: C44H49BrN12O2
• Molecular Weight: 857.86 g/mol
• Exact Mass: 856.33
• IUPAC Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine
• SMILES: Cc1ccnc(Br)c1.Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CCN[C@H]2C1
• InChI: InChI=1S/C22H24N6O.C16H19N5O.C6H6BrN/c1-16-6-9-23-21(14-16)27-13-8-17-7-12-26(15-20(17)27)22(29)18-4-2-3-5-19(18)28-24-10-11-25-28;22-16(20-10-6-12-5-7-17-14(12)11-20)13-3-1-2-4-15(13)21-18-8-9-19-21;1-5-2-3-8-6(7)4-5/h2-6,9-11,14,17,20H,7-8,12-13,15H2,1H3;1-4,8-9,12,14,17H,5-7,10-11H2;2-4H,1H3/t17-,20-;12-,14+;/m01./s1
• InChIKey: GLXFXEXIEHPQMY-MFOZJGHRSA-N
• XLogP: 5.96
• TPSA: 143.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine?

The IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine (CID 158295921) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine.

What is the SMILES notation for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine?

The canonical SMILES for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine is Cc1ccnc(Br)c1.Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CCN[C@H]2C1.

What is the InChIKey of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine?

The InChIKey is GLXFXEXIEHPQMY-MFOZJGHRSA-N. The full InChI is InChI=1S/C22H24N6O.C16H19N5O.C6H6BrN/c1-16-6-9-23-21(14-16)27-13-8-17-7-12-26(15-20(17)27)22(29)18-4-2-3-5-19(18)28-24-10-11-25-28;22-16(20-10-6-12-5-7-17-14(12)11-20)13-3-1-2-4-15(13)21-18-8-9-19-21;1-5-2-3-8-6(7)4-5/h2-6,9-11,14,17,20H,7-8,12-13,15H2,1H3;1-4,8-9,12,14,17H,5-7,10-11H2;2-4H,1H3/t17-,20-;12-,14+;/m01./s1.

What are the key properties of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine?

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine has a molecular weight of 857.86 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;[(3aR,7aR)-1-(4-methyl-2-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone;2-bromo-4-methylpyridine is sourced from PubChem (CID 158295921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).