benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate

C44H41BrN6O4 — CID 161494495

IUPACbenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(-c3ccccc3)cccc2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C25H23N3O2.C19H18BrN3O2/c29-25(30-18-19-9-3-1-4-10-19)27-16-8-14-23(27)21-17-28-22(13-7-15-24(28)26-21)20-11-5-2-6-12-20;20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14/h1-7,9-13,15,17,23H,8,14,16,18H2;1-4,6-7,9-10,12,16H,5,8,11,13H2/t23-;16-/m00/s1
InChIKeyWGAFLLHBDCBTMV-MQPQYVOESA-N
MW797.75 g/mol
LogP10.05
Rot. Bonds7

About benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 161494495) has the molecular formula C44H41BrN6O4 and a molecular weight of 797.75 g/mol. Its IUPAC name is benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
PubChem CID161494495
Molecular FormulaC44H41BrN6O4
Molecular Weight797.75 g/mol
Exact Mass796.24
IUPAC Namebenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(-c3ccccc3)cccc2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C25H23N3O2.C19H18BrN3O2/c29-25(30-18-19-9-3-1-4-10-19)27-16-8-14-23(27)21-17-28-22(13-7-15-24(28)26-21)20-11-5-2-6-12-20;20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14/h1-7,9-13,15,17,23H,8,14,16,18H2;1-4,6-7,9-10,12,16H,5,8,11,13H2/t23-;16-/m00/s1
InChIKeyWGAFLLHBDCBTMV-MQPQYVOESA-N
XLogP10.05
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.75
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate (CID 161494495) is benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(-c3ccccc3)cccc2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1.
What is the InChIKey of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WGAFLLHBDCBTMV-MQPQYVOESA-N. The full InChI is InChI=1S/C25H23N3O2.C19H18BrN3O2/c29-25(30-18-19-9-3-1-4-10-19)27-16-8-14-23(27)21-17-28-22(13-7-15-24(28)26-21)20-11-5-2-6-12-20;20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14/h1-7,9-13,15,17,23H,8,14,16,18H2;1-4,6-7,9-10,12,16H,5,8,11,13H2/t23-;16-/m00/s1.
What are the key properties of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 797.75 g/mol, XLogP of 10.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 161494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).