(7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde

C118H145BrF5IN22O15 — CID 158998901

About (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde

(7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde (PubChem CID 158998901) has the molecular formula C118H145BrF5IN22O15 and a molecular weight of 2413.39 g/mol. Its IUPAC name is (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158998901
• Molecular Formula: C118H145BrF5IN22O15
• Molecular Weight: 2413.39 g/mol
• Exact Mass: 2410.94
• IUPAC Name: (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
• SMILES: Brc1cccc2nccn12.C#CCC1C[C@H]2CN(C(=O)OC(C)(C)C)CCN2C1=O.CC(C)(C)OC(=O)N1CCN2C(=O)C(CC#Cc3cccc4nccn34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4nccn34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4nccn34)C[C@H]2C1.CO.Fc1cnccc1I.O=C1[C@@H](CCCc2cccc3nccn23)C[C@H]2CN(c3ccncc3F)CCN12.O=CC(F)(F)F
• InChI: InChI=1S/C22H24FN5O.2C22H30N4O3.C22H26N4O3.C15H22N2O3.C7H5BrN2.C5H3FIN.C2HF3O.CH4O/c23-19-14-24-8-7-20(19)26-11-12-28-18(15-26)13-16(22(28)29)3-1-4-17-5-2-6-21-25-9-10-27(17)21;3*1-22(2,3)29-21(28)24-12-13-26-18(15-24)14-16(20(26)27)6-4-7-17-8-5-9-19-23-10-11-25(17)19;1-5-6-11-9-12-10-16(7-8-17(12)13(11)18)14(19)20-15(2,3)4;8-6-2-1-3-7-9-4-5-10(6)7;6-4-3-8-2-1-5(4)7;3-2(4,5)1-6;1-2/h2,5-10,14,16,18H,1,3-4,11-13,15H2;2*5,8-11,16,18H,4,6-7,12-15H2,1-3H3;5,8-11,16,18H,6,12-15H2,1-3H3;1,11-12H,6-10H2,2-4H3;1-5H;1-3H;1H;2H,1H3/t16-,18-;3*16?,18-;11?,12-;;;;/m00000..../s1
• InChIKey: JRCCMVPWQHRITE-SONGMFCGSA-N
• XLogP: 17.48
• TPSA: 372.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.39
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde (CID 158998901) is (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde is Brc1cccc2nccn12.C#CCC1C[C@H]2CN(C(=O)OC(C)(C)C)CCN2C1=O.CC(C)(C)OC(=O)N1CCN2C(=O)C(CC#Cc3cccc4nccn34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4nccn34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4nccn34)C[C@H]2C1.CO.Fc1cnccc1I.O=C1[C@@H](CCCc2cccc3nccn23)C[C@H]2CN(c3ccncc3F)CCN12.O=CC(F)(F)F.

What is the InChIKey of (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?

The InChIKey is JRCCMVPWQHRITE-SONGMFCGSA-N. The full InChI is InChI=1S/C22H24FN5O.2C22H30N4O3.C22H26N4O3.C15H22N2O3.C7H5BrN2.C5H3FIN.C2HF3O.CH4O/c23-19-14-24-8-7-20(19)26-11-12-28-18(15-26)13-16(22(28)29)3-1-4-17-5-2-6-21-25-9-10-27(17)21;3*1-22(2,3)29-21(28)24-12-13-26-18(15-24)14-16(20(26)27)6-4-7-17-8-5-9-19-23-10-11-25(17)19;1-5-6-11-9-12-10-16(7-8-17(12)13(11)18)14(19)20-15(2,3)4;8-6-2-1-3-7-9-4-5-10(6)7;6-4-3-8-2-1-5(4)7;3-2(4,5)1-6;1-2/h2,5-10,14,16,18H,1,3-4,11-13,15H2;2*5,8-11,16,18H,4,6-7,12-15H2,1-3H3;5,8-11,16,18H,6,12-15H2,1-3H3;1,11-12H,6-10H2,2-4H3;1-5H;1-3H;1H;2H,1H3/t16-,18-;3*16?,18-;11?,12-;;;;/m00000..../s1.

What are the key properties of (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?

(7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 2413.39 g/mol, XLogP of 17.48, 15 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).