5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine

C28H18BBrCl2F6N4O2 — CID 158551520

IUPAC5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C14H8ClF3N2.C8H4BrF3N2.C6H6BClO2/c15-11-3-1-2-8(5-11)10-4-9-6-12(14(16,17)18)20-13(9)19-7-10;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-6-3-1-2-5(4-6)7(9)10/h1-5,7H,6H2;1,3H,2H2;1-4,9-10H
InChIKeyHPTYPVCKZSAFMQ-UHFFFAOYSA-N
MW718.09 g/mol
LogP7.65
Rot. Bonds2

About 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine

5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine (PubChem CID 158551520) has the molecular formula C28H18BBrCl2F6N4O2 and a molecular weight of 718.09 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
PubChem CID158551520
Molecular FormulaC28H18BBrCl2F6N4O2
Molecular Weight718.09 g/mol
Exact Mass716.00
IUPAC Name5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C14H8ClF3N2.C8H4BrF3N2.C6H6BClO2/c15-11-3-1-2-8(5-11)10-4-9-6-12(14(16,17)18)20-13(9)19-7-10;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-6-3-1-2-5(4-6)7(9)10/h1-5,7H,6H2;1,3H,2H2;1-4,9-10H
InChIKeyHPTYPVCKZSAFMQ-UHFFFAOYSA-N
XLogP7.65
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.09
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 158717857
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(4-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 159935967
5-bromopyridine-2,3-diamine;5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 160726542
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 160773046
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(2,3-dichlorophenyl)boronic acid;5-(2,3-dichlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 161110985
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
CID 159694439
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine;methane
CID 162147064

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine (CID 158551520) is 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine is FC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine?
The InChIKey is HPTYPVCKZSAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2.C8H4BrF3N2.C6H6BClO2/c15-11-3-1-2-8(5-11)10-4-9-6-12(14(16,17)18)20-13(9)19-7-10;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-6-3-1-2-5(4-6)7(9)10/h1-5,7H,6H2;1,3H,2H2;1-4,9-10H.
What are the key properties of 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine?
5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine has a molecular weight of 718.09 g/mol, XLogP of 7.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158551520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).