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

C46H48BBrN6O6 — CID 167643790

IUPAC5-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
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.OB(O)c1ccccc1
InChIInChI=1S/C23H23N3O2.C17H18BrN3O2.C6H7BO2/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-9-8-18(13-20(21)23(24)27)17-5-3-2-4-6-17;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-7(9)6-4-2-1-3-5-6/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-5,8-9H/t19-;13-;/m00./s1
InChIKeyPNWYTSJJAADYEN-OVNKVOPASA-N
MW871.64 g/mol
LogP6.09
Rot. Bonds10

About 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

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 (PubChem CID 167643790) has the molecular formula C46H48BBrN6O6 and a molecular weight of 871.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167643790
Molecular FormulaC46H48BBrN6O6
Molecular Weight871.64 g/mol
Exact Mass870.29
IUPAC Name5-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
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.OB(O)c1ccccc1
InChIInChI=1S/C23H23N3O2.C17H18BrN3O2.C6H7BO2/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-9-8-18(13-20(21)23(24)27)17-5-3-2-4-6-17;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-7(9)6-4-2-1-3-5-6/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-5,8-9H/t19-;13-;/m00./s1
InChIKeyPNWYTSJJAADYEN-OVNKVOPASA-N
XLogP6.09
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.64
LogP ≤ 56.09
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

(R)-4-(3-(pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156815495
5-pyridin-3-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 166004252
(R)-2-(3-(pyridin-2-yloxy)pyrrolidin-1-yl)-5-(pyridin-4-yl)benzamide
CID 166004473
5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
CID 156814486
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 156815031
5-phenyl-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 166681295
5-pyridin-4-yl-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 166681302
5-bromo-2-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 166681370
5-Pyridin-3-yl-2-(3-pyridin-2-yloxypyrrolidin-1-yl)benzamide
CID 166683152
5-Phenyl-2-(3-pyridin-2-yloxypyrrolidin-1-yl)benzamide
CID 166683163
5-Pyridin-4-yl-2-(3-pyridin-2-yloxypyrrolidin-1-yl)benzamide
CID 166683164
CID 167536953
CID 167536953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.OB(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PNWYTSJJAADYEN-OVNKVOPASA-N. The full InChI is InChI=1S/C23H23N3O2.C17H18BrN3O2.C6H7BO2/c1-16-7-10-22(25-14-16)28-19-11-12-26(15-19)21-9-8-18(13-20(21)23(24)27)17-5-3-2-4-6-17;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-7(9)6-4-2-1-3-5-6/h2-10,13-14,19H,11-12,15H2,1H3,(H2,24,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-5,8-9H/t19-;13-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 871.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167643790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).