benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

C18H16BrClN4O2 — CID 86720303

IUPACbenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12
InChIInChI=1S/C18H16BrClN4O2/c19-15-14-16(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/h1-3,5-6,8,10,13H,4,7,9,11H2/t13-/m0/s1
InChIKeyBQNYTGLJPKJADU-ZDUSSCGKSA-N
MW435.71 g/mol
LogP4.62
Rot. Bonds3

About benzyl (2S)-2-(1-bromo-8-chloroimidazo[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 (PubChem CID 86720303) has the molecular formula C18H16BrClN4O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID86720303
Molecular FormulaC18H16BrClN4O2
Molecular Weight435.71 g/mol
Exact Mass434.01
IUPAC Namebenzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12
InChIInChI=1S/C18H16BrClN4O2/c19-15-14-16(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/h1-3,5-6,8,10,13H,4,7,9,11H2/t13-/m0/s1
InChIKeyBQNYTGLJPKJADU-ZDUSSCGKSA-N
XLogP4.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89393072
CID 89393072
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)azetidine-1-carboxylate
CID 138678996
benzyl N-[(1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)cyclohexyl]carbamate
CID 123809376
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl (3R)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86674634
2-[8-amino-1-(6-phenylmethoxy-3-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylic acid
CID 146255681
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 159366533
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
benzyl 2-(4-chloro-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)pyrrolidine-1-carboxylate
CID 87167407

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?
The IUPAC name of benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate (CID 86720303) is benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2c(Cl)nccn12.
What is the InChIKey of benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is BQNYTGLJPKJADU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16BrClN4O2/c19-15-14-16(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/h1-3,5-6,8,10,13H,4,7,9,11H2/t13-/m0/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-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 435.71 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 86720303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).