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-phenylbenzamide;phenylboronic acid

C44H42BBrCl2N6O6 — CID 167670324

IUPAC5-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-phenylbenzamide;phenylboronic acid
SMILESNC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccccc1
InChIInChI=1S/C22H20ClN3O2.C16H15BrClN3O2.C6H7BO2/c23-19-7-4-11-25-22(19)28-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)15-5-2-1-3-6-15;17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16;8-7(9)6-4-2-1-3-5-6/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-5,8-9H/t17-;11-;/m11./s1
InChIKeyTZTOOWRHNYWXMT-VOCNHLLYSA-N
MW912.48 g/mol
LogP6.78
Rot. Bonds10

About 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-phenylbenzamide;phenylboronic acid

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-phenylbenzamide;phenylboronic acid (PubChem CID 167670324) has the molecular formula C44H42BBrCl2N6O6 and a molecular weight of 912.48 g/mol. Its IUPAC name is 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-phenylbenzamide;phenylboronic acid.

Molecular Properties

Compound Name5-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-phenylbenzamide;phenylboronic acid
PubChem CID167670324
Molecular FormulaC44H42BBrCl2N6O6
Molecular Weight912.48 g/mol
Exact Mass910.18
IUPAC Name5-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-phenylbenzamide;phenylboronic acid
SMILESNC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccccc1
InChIInChI=1S/C22H20ClN3O2.C16H15BrClN3O2.C6H7BO2/c23-19-7-4-11-25-22(19)28-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)15-5-2-1-3-6-15;17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16;8-7(9)6-4-2-1-3-5-6/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-5,8-9H/t17-;11-;/m11./s1
InChIKeyTZTOOWRHNYWXMT-VOCNHLLYSA-N
XLogP6.78
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.48
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(S)-5-benzyl-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814426
(R)-4-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156815020
(R)-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-5-(pyridin-2-yl)benzamide
CID 156815080
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-3-ylbenzamide
CID 156815348
(R)-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-5-(pyridin-4-yl)benzamide hydrochloride
CID 163660462
2-[3-[(3-Chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide
CID 156814337
5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
CID 156815224
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride
CID 166004384
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-3-ylbenzamide;hydrochloride
CID 166004505
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide
CID 166681285
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-3-ylbenzamide;hydrochloride
CID 166681324
5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
CID 166681383

Frequently Asked Questions

What is the IUPAC name of 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-phenylbenzamide;phenylboronic acid?
The IUPAC name of 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-phenylbenzamide;phenylboronic acid (CID 167670324) is 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-phenylbenzamide;phenylboronic acid.
What is the SMILES notation for 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-phenylbenzamide;phenylboronic acid?
The canonical SMILES for 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-phenylbenzamide;phenylboronic acid is NC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccccc1.
What is the InChIKey of 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-phenylbenzamide;phenylboronic acid?
The InChIKey is TZTOOWRHNYWXMT-VOCNHLLYSA-N. The full InChI is InChI=1S/C22H20ClN3O2.C16H15BrClN3O2.C6H7BO2/c23-19-7-4-11-25-22(19)28-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)15-5-2-1-3-6-15;17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16;8-7(9)6-4-2-1-3-5-6/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-5,8-9H/t17-;11-;/m11./s1.
What are the key properties of 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-phenylbenzamide;phenylboronic acid?
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-phenylbenzamide;phenylboronic acid has a molecular weight of 912.48 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenylbenzamide;phenylboronic acid is sourced from PubChem (CID 167670324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).