5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide

C42H42BBrN8O6 — CID 167597279

IUPAC5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(-c2ccccn2)ccc1N1CC[C@@H](Oc2ccccn2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.OB(O)c1ccccn1
InChIInChI=1S/C21H20N4O2.C16H16BrN3O2.C5H6BNO2/c22-21(26)17-13-15(18-5-1-3-10-23-18)7-8-19(17)25-12-9-16(14-25)27-20-6-2-4-11-24-20;17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15;8-6(9)5-3-1-2-4-7-5/h1-8,10-11,13,16H,9,12,14H2,(H2,22,26);1-5,7,9,12H,6,8,10H2,(H2,18,21);1-4,8-9H/t16-;12-;/m11./s1
InChIKeyJGBUWNGCFLWHRB-YGBVEIAUSA-N
MW845.56 g/mol
LogP4.26
Rot. Bonds10

About 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide

5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide (PubChem CID 167597279) has the molecular formula C42H42BBrN8O6 and a molecular weight of 845.56 g/mol. Its IUPAC name is 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
PubChem CID167597279
Molecular FormulaC42H42BBrN8O6
Molecular Weight845.56 g/mol
Exact Mass844.25
IUPAC Name5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(-c2ccccn2)ccc1N1CC[C@@H](Oc2ccccn2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.OB(O)c1ccccn1
InChIInChI=1S/C21H20N4O2.C16H16BrN3O2.C5H6BNO2/c22-21(26)17-13-15(18-5-1-3-10-23-18)7-8-19(17)25-12-9-16(14-25)27-20-6-2-4-11-24-20;17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15;8-6(9)5-3-1-2-4-7-5/h1-8,10-11,13,16H,9,12,14H2,(H2,22,26);1-5,7,9,12H,6,8,10H2,(H2,18,21);1-4,8-9H/t16-;12-;/m11./s1
InChIKeyJGBUWNGCFLWHRB-YGBVEIAUSA-N
XLogP4.26
TPSA203.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.56
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(R)-5-(pyridin-2-yl)-2-(3-(pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814380
5-Pyridin-2-yl-2-(3-pyridin-2-yloxypyrrolidin-1-yl)benzamide
CID 156815251
5-pyridin-2-yl-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 166681291
CID 167536953
CID 167536953
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588890
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588891
5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride
CID 167593377
5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid
CID 167605872
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-4-ylboronic acid;5-pyridin-4-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 167607668
5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid
CID 167643788
5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid
CID 167643790
5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
CID 167647478

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The IUPAC name of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide (CID 167597279) is 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide.
What is the SMILES notation for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The canonical SMILES for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide is NC(=O)c1cc(-c2ccccn2)ccc1N1CC[C@@H](Oc2ccccn2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.OB(O)c1ccccn1.
What is the InChIKey of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
The InChIKey is JGBUWNGCFLWHRB-YGBVEIAUSA-N. The full InChI is InChI=1S/C21H20N4O2.C16H16BrN3O2.C5H6BNO2/c22-21(26)17-13-15(18-5-1-3-10-23-18)7-8-19(17)25-12-9-16(14-25)27-20-6-2-4-11-24-20;17-11-4-5-14(13(9-11)16(18)21)20-8-6-12(10-20)22-15-3-1-2-7-19-15;8-6(9)5-3-1-2-4-7-5/h1-8,10-11,13,16H,9,12,14H2,(H2,22,26);1-5,7,9,12H,6,8,10H2,(H2,18,21);1-4,8-9H/t16-;12-;/m11./s1.
What are the key properties of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide?
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide has a molecular weight of 845.56 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167597279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).