benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium

C58H67BrCl3I4N10O7S3V — CID 162115803

IUPACbenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium
SMILESC.CI.I[V](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)cccn12.S.S.S
InChIInChI=1S/C19H20ClN3O3.C19H18ClN3O2.C18H16BrClN4O2.CH3I.CH4.3HI.3H2S.V/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;20-15-8-4-10-22-17(15)12-21-18(22)16-9-5-11-23(16)19(24)25-13-14-6-2-1-3-7-14;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;1-2;;;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-4,6-8,10,12,16H,5,9,11,13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1H3;1H4;3*1H;3*1H2;/q;;;;;;;;;;;+3/p-3/t2*16-;13-;;;;;;;;;/m000........./s1
InChIKeyZGSZNBNHNSWNBL-MLUPBGCCSA-K
MW1857.26 g/mol
LogP17.19
Rot. Bonds12

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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium

benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium (PubChem CID 162115803) has the molecular formula C58H67BrCl3I4N10O7S3V and a molecular weight of 1857.26 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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium
PubChem CID162115803
Molecular FormulaC58H67BrCl3I4N10O7S3V
Molecular Weight1857.26 g/mol
Exact Mass1853.82
IUPAC Namebenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium
SMILESC.CI.I[V](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)cccn12.S.S.S
InChIInChI=1S/C19H20ClN3O3.C19H18ClN3O2.C18H16BrClN4O2.CH3I.CH4.3HI.3H2S.V/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;20-15-8-4-10-22-17(15)12-21-18(22)16-9-5-11-23(16)19(24)25-13-14-6-2-1-3-7-14;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;1-2;;;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-4,6-8,10,12,16H,5,9,11,13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1H3;1H4;3*1H;3*1H2;/q;;;;;;;;;;;+3/p-3/t2*16-;13-;;;;;;;;;/m000........./s1
InChIKeyZGSZNBNHNSWNBL-MLUPBGCCSA-K
XLogP17.19
TPSA178.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001857.26
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;methane;triiodovanadium
CID 157608949
CID 158773356
CID 158773356
benzyl (2S)-2-(1-bromo-8-methylimidazo[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-chloropyrazin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;3-chloropyrazine-2-carbonitrile;(3-chloropyrazin-2-yl)methanamine
CID 159124757
benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[(3-chloropyrazin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate;iodomethane;triiodovanadium
CID 159275263
benzyl (2S)-2-(2-bromoacetyl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-bromo-6-methylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(6-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 159333796
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 (2S)-2-[(3-chloropyrazin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate;3-chloropyrazine-2-carbonitrile;(3-chloropyrazin-2-yl)methanamine
CID 159725381
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;hydroxylamine;iodomethane;methane;sulfane
CID 160019744
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (2S)-2-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;benzyl (2S)-2-(8-methylimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;(3-chloropyrazin-2-yl)methanamine
CID 160470000
azane;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 (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;pentachloro-lambda5-phosphane;propan-2-ol;triiodovanadium;hydrate
CID 161501357
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
CID 164980234
CID 164980234
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;hydroiodide
CID 164981818

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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium?
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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium (CID 162115803) 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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium.
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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium?
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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium is C.CI.I[V](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)cccn12.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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium?
The InChIKey is ZGSZNBNHNSWNBL-MLUPBGCCSA-K. The full InChI is InChI=1S/C19H20ClN3O3.C19H18ClN3O2.C18H16BrClN4O2.CH3I.CH4.3HI.3H2S.V/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;20-15-8-4-10-22-17(15)12-21-18(22)16-9-5-11-23(16)19(24)25-13-14-6-2-1-3-7-14;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;1-2;;;;;;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-4,6-8,10,12,16H,5,9,11,13H2;1-3,5-6,8,10,13H,4,7,9,11H2;1H3;1H4;3*1H;3*1H2;/q;;;;;;;;;;;+3/p-3/t2*16-;13-;;;;;;;;;/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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium?
benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium has a molecular weight of 1857.26 g/mol, XLogP of 17.19, 12 rotatable bonds, 0 hydrogen bond donors, and 14 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]pyridin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;iodomethane;methane;sulfane;triiodovanadium is sourced from PubChem (CID 162115803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).