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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide

C55H60BrCl3I6N11O7S3- — CID 164954547

About 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide

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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide (PubChem CID 164954547) has the molecular formula C55H60BrCl3I6N11O7S3- and a molecular weight of 2031.04 g/mol. Its IUPAC name is 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide.

Molecular Properties

• Compound Name: 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide
• PubChem CID: 164954547
• Molecular Formula: C55H60BrCl3I6N11O7S3-
• Molecular Weight: 2031.04 g/mol
• Exact Mass: 2027.64
• IUPAC Name: 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide
• SMILES: I.II.I[I-]I.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S
• InChI: InChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.I3.I2.HI.3H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;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;1-3-2;1-2;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;;;1H;3*1H2/q;;;-1;;;;;/t16-;13-;14-;;;;;;/m000....../s1
• InChIKey: KPFZBEBACOWJFI-YRERPOSYSA-N
• XLogP: 13.41
• TPSA: 191.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.04
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide?

The IUPAC name of 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide (CID 164954547) is 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide.

What is the SMILES notation for 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide?

The canonical SMILES for 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide is I.II.I[I-]I.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.S.

What is the InChIKey of 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide?

The InChIKey is KPFZBEBACOWJFI-YRERPOSYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C18H16BrClN4O2.C18H17ClN4O2.I3.I2.HI.3H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;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;1-3-2;1-2;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;;;1H;3*1H2/q;;;-1;;;;;/t16-;13-;14-;;;;;;/m000....../s1.

What are the key properties of 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide?

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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide has a molecular weight of 2031.04 g/mol, XLogP of 13.41, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;triiodide;hydroiodide is sourced from PubChem (CID 164954547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).