Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane

C₈₅H₉₂BBr₂Cl₃N₁₈O₁₁S₄ — CID 165038094

About Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane

Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane (PubChem CID 165038094) has the molecular formula C₈₅H₉₂BBr₂Cl₃N₁₈O₁₁S₄ and a molecular weight of 1947.03 g/mol. Its IUPAC name is benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane.

Molecular Properties

• Compound Name: Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane
• PubChem CID: 165038094
• Molecular Formula: C₈₅H₉₂BBr₂Cl₃N₁₈O₁₁S₄
• Molecular Weight: 1947.03 g/mol
• Exact Mass: 1942.36
• IUPAC Name: benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane
• SMILES: Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.O=C(Nc1ccccn1)c1ccc(B(O)O)cc1.O=C(OCc1ccccc1)N1CCC[C@H]1CCCc1nccnc1Cl.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.S
• InChI: InChI=1S/C19H22ClN3O2.C18H16BrClN4O2.C18H18BrN5O2.C18H17ClN4O2.C12H11BN2O3.4H2S/c20-18-17(21-11-12-22-18)10-4-8-16-9-5-13-23(16)19(24)25-14-15-6-2-1-3-7-15;2*19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18;;;;/h1-3,6-7,11-12,16H,4-5,8-10,13-14H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);1-3,5-6,8,10-11,14H,4,7,9,12H2;1-8,17-18H,(H,14,15,16);4*1H2/t16-;2*13-;14-;;;;;/m1000...../s1
• InChIKey: NRVLBLCUKPYURG-ZGAATCSQSA-N
• XLogP: 16.74
• TPSA: 342.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.03
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane?

The IUPAC name of Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane (CID 165038094) is benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane.

What is the SMILES notation for Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane?

The canonical SMILES for Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane is Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12.O=C(Nc1ccccn1)c1ccc(B(O)O)cc1.O=C(OCc1ccccc1)N1CCC[C@H]1CCCc1nccnc1Cl.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.S.

What is the InChIKey of Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane?

The InChIKey is NRVLBLCUKPYURG-ZGAATCSQSA-N. The full InChI is InChI=1S/C19H22ClN3O2.C18H16BrClN4O2.C18H18BrN5O2.C18H17ClN4O2.C12H11BN2O3.4H2S/c20-18-17(21-11-12-22-18)10-4-8-16-9-5-13-23(16)19(24)25-14-15-6-2-1-3-7-15;2*19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18;;;;/h1-3,6-7,11-12,16H,4-5,8-10,13-14H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21);1-3,5-6,8,10-11,14H,4,7,9,12H2;1-8,17-18H,(H,14,15,16);4*1H2/t16-;2*13-;14-;;;;;/m1000...../s1.

What are the key properties of Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane?

Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane has a molecular weight of 1947.03 g/mol, XLogP of 16.74, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[3-(3-chloropyrazin-2-yl)propyl]pyrrolidine-1-carboxylate;[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid;sulfane is sourced from PubChem (CID 165038094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165038094 — identifiers, structure, computed properties (public domain)

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