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

About 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

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 (PubChem CID 167607668) 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-4-ylboronic acid;5-pyridin-4-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name	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
PubChem CID	167607668
Molecular Formula	C42H42BBrN8O6
Molecular Weight	845.56 g/mol
Exact Mass	844.25
IUPAC Name	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
SMILES	NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ccccn2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.OB(O)c1ccncc1
InChI	InChI=1S/C21H20N4O2.C16H16BrN3O2.C5H6BNO2/c22-21(26)18-13-16(15-6-10-23-11-7-15)4-5-19(18)25-12-8-17(14-25)27-20-3-1-2-9-24-20;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)5-1-3-7-4-2-5/h1-7,9-11,13,17H,8,12,14H2,(H2,22,26);1-5,7,9,12H,6,8,10H2,(H2,18,21);1-4,8-9H/t17-;12-;/m11./s1
InChIKey	KPKKCTYUDBSHML-VHVFSJPRSA-N
XLogP	4.26
TPSA	203.14 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ccccn2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.OB(O)c1ccncc1.

What is the InChIKey of 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?

The InChIKey is KPKKCTYUDBSHML-VHVFSJPRSA-N. The full InChI is InChI=1S/C21H20N4O2.C16H16BrN3O2.C5H6BNO2/c22-21(26)18-13-16(15-6-10-23-11-7-15)4-5-19(18)25-12-8-17(14-25)27-20-3-1-2-9-24-20;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)5-1-3-7-4-2-5/h1-7,9-11,13,17H,8,12,14H2,(H2,22,26);1-5,7,9,12H,6,8,10H2,(H2,18,21);1-4,8-9H/t17-;12-;/m11./s1.

What are the key properties of 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?

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 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-4-ylboronic acid;5-pyridin-4-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167607668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).