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

C28H16BBrCl4F6N4O2 — CID 161110985

IUPAC5-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
SMILESFC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3Cl)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H7Cl2F3N2.C8H4BrF3N2.C6H5BCl2O2/c15-10-3-1-2-9(12(10)16)8-4-7-5-11(14(17,18)19)21-13(7)20-6-8;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-5-3-1-2-4(6(5)9)7(10)11/h1-4,6H,5H2;1,3H,2H2;1-3,10-11H
InChIKeyUJRMPNVFHADLAF-UHFFFAOYSA-N
MW786.98 g/mol
LogP8.95
Rot. Bonds2

About 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

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 (PubChem CID 161110985) has the molecular formula C28H16BBrCl4F6N4O2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161110985
Molecular FormulaC28H16BBrCl4F6N4O2
Molecular Weight786.98 g/mol
Exact Mass783.92
IUPAC Name5-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
SMILESFC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3Cl)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H7Cl2F3N2.C8H4BrF3N2.C6H5BCl2O2/c15-10-3-1-2-9(12(10)16)8-4-7-5-11(14(17,18)19)21-13(7)20-6-8;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-5-3-1-2-4(6(5)9)7(10)11/h1-4,6H,5H2;1,3H,2H2;1-3,10-11H
InChIKeyUJRMPNVFHADLAF-UHFFFAOYSA-N
XLogP8.95
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 58.95
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)-3H-pyrrolo[2,3-b]pyridine;(3-chlorophenyl)boronic acid;5-(3-chlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine
CID 158551520
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-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;(2,3-dichlorophenyl)boronic acid;5-(2,3-dichlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C1=Nc2ncc(-c3cccc(Cl)c3Cl)cc2C1.FC(F)(F)C1=Nc2ncc(Br)cc2C1.OB(O)c1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is UJRMPNVFHADLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N2.C8H4BrF3N2.C6H5BCl2O2/c15-10-3-1-2-9(12(10)16)8-4-7-5-11(14(17,18)19)21-13(7)20-6-8;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-5-3-1-2-4(6(5)9)7(10)11/h1-4,6H,5H2;1,3H,2H2;1-3,10-11H.
What are the key properties of 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?
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 has a molecular weight of 786.98 g/mol, XLogP of 8.95, 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;(2,3-dichlorophenyl)boronic acid;5-(2,3-dichlorophenyl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161110985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).