(7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C63H72BrF2N17O5 — CID 158329725

About (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

(7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 158329725) has the molecular formula C63H72BrF2N17O5 and a molecular weight of 1275.34 g/mol. Its IUPAC name is (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 158329725
• Molecular Formula: C63H72BrF2N17O5
• Molecular Weight: 1275.34 g/mol
• Exact Mass: 1273.57
• IUPAC Name: (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)[C@@H](CC#Cc3cccn4ncnc34)C[C@H]2C1.Fc1ccc(Br)nc1.[2H]c1ccc(C([2H])([2H])C([2H])([2H])C[C@H]2C[C@H]3CN(c4ccc(F)cn4)CCN3C2=O)c2ncnn12.[2H]c1ccc(C([2H])([2H])C([2H])([2H])C[C@H]2C[C@H]3CNCCN3C2=O)c2ncnn12
• InChI: InChI=1S/C21H23FN6O.C21H25N5O3.C16H21N5O.C5H3BrFN/c22-17-6-7-19(23-12-17)26-9-10-27-18(13-26)11-16(21(27)29)4-1-3-15-5-2-8-28-20(15)24-14-25-28;1-21(2,3)29-20(28)24-10-11-25-17(13-24)12-16(19(25)27)7-4-6-15-8-5-9-26-18(15)22-14-23-26;22-16-13(9-14-10-17-6-8-20(14)16)4-1-3-12-5-2-7-21-15(12)18-11-19-21;6-5-2-1-4(7)3-8-5/h2,5-8,12,14,16,18H,1,3-4,9-11,13H2;5,8-9,14,16-17H,7,10-13H2,1-3H3;2,5,7,11,13-14,17H,1,3-4,6,8-10H2;1-3H/t16-,18-;16-,17-;13-,14-;/m000./s1/i1D2,3D2,8D;;1D2,3D2,7D
• InChIKey: GPVXNKIELPOXHQ-NUAMIANNSA-N
• XLogP: 7.12
• TPSA: 222.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.34
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 158329725) is (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)[C@@H](CC#Cc3cccn4ncnc34)C[C@H]2C1.Fc1ccc(Br)nc1.[2H]c1ccc(C([2H])([2H])C([2H])([2H])C[C@H]2C[C@H]3CN(c4ccc(F)cn4)CCN3C2=O)c2ncnn12.[2H]c1ccc(C([2H])([2H])C([2H])([2H])C[C@H]2C[C@H]3CNCCN3C2=O)c2ncnn12.

What is the InChIKey of (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is GPVXNKIELPOXHQ-NUAMIANNSA-N. The full InChI is InChI=1S/C21H23FN6O.C21H25N5O3.C16H21N5O.C5H3BrFN/c22-17-6-7-19(23-12-17)26-9-10-27-18(13-26)11-16(21(27)29)4-1-3-15-5-2-8-28-20(15)24-14-25-28;1-21(2,3)29-20(28)24-10-11-25-17(13-24)12-16(19(25)27)7-4-6-15-8-5-9-26-18(15)22-14-23-26;22-16-13(9-14-10-17-6-8-20(14)16)4-1-3-12-5-2-7-21-15(12)18-11-19-21;6-5-2-1-4(7)3-8-5/h2,5-8,12,14,16,18H,1,3-4,9-11,13H2;5,8-9,14,16-17H,7,10-13H2,1-3H3;2,5,7,11,13-14,17H,1,3-4,6,8-10H2;1-3H/t16-,18-;16-,17-;13-,14-;/m000./s1/i1D2,3D2,8D;;1D2,3D2,7D;.

What are the key properties of (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

(7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 1275.34 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8aS)-2-(5-fluoro-2-pyridinyl)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[2,2,3,3-tetradeuterio-3-(5-deuterio-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine;tert-butyl (7S,8aS)-6-oxo-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 158329725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).