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

C21H24BrN3O2 — CID 143711112

IUPACbenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane
SMILESCC.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C19H18BrN3O2.C2H6/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;1-2/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-2H3/t16-;/m0./s1
InChIKeyQMIQQXINRYHGTB-NTISSMGPSA-N
MW430.35 g/mol
LogP5.60
Rot. Bonds3

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

benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane (PubChem CID 143711112) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane
PubChem CID143711112
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Namebenzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane
SMILESCC.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2c(Br)cccc2n1
InChIInChI=1S/C19H18BrN3O2.C2H6/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;1-2/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-2H3/t16-;/m0./s1
InChIKeyQMIQQXINRYHGTB-NTISSMGPSA-N
XLogP5.60
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Bromobenzyl)oxy)-1-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 89689924
4-(Benzyloxy)-1-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 89690318
1-(2-Ethyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-phenylmethoxypyridin-2-one
CID 89690573
4-(benzyloxy)-1-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 89690600
benzyl (3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo-(2,3-e)pyrazin-8-yl)pyrrolidine-1-carboxylate
CID 129054355
US10414765, Example 35
CID 139491973
US10414765, Example 33
CID 139492001
US10414765, Example 34
CID 139492002
(S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 71233875
1-Pyrrolidinecarboxylic acid, 2-(1-bromo-8-chloroimidazo(1,5-a)pyrazin-3-yl)-, phenylmethyl ester, (2S)-
CID 86720303
Benzyl (S)-2-(8-aminoimidazo[1,5-A]pyrazin-3-YL)pyrrolidine-1-carboxylate
CID 164063965
Benzyl 3-imidazo[1,2-a]pyrimidin-2-ylpiperidine-1-carboxylate
CID 155564902

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane (CID 143711112) is benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane is CC.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;ethane?
The InChIKey is QMIQQXINRYHGTB-NTISSMGPSA-N. The full InChI is InChI=1S/C19H18BrN3O2.C2H6/c20-17-9-4-10-18-21-15(12-23(17)18)16-8-5-11-22(16)19(24)25-13-14-6-2-1-3-7-14;1-2/h1-4,6-7,9-10,12,16H,5,8,11,13H2;1-2H3/t16-;/m0./s1.
What are the key properties of benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane?
benzyl (2S)-2-(5-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 430.35 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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;ethane is sourced from PubChem (CID 143711112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).