1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)

C63H47BBrF9N12O5 — CID 158439819

IUPAC1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12.OB(O)c1ccccc1
InChIInChI=1S/2C21H15F3N4O.C15H10BrF3N4O.C6H7BO2/c2*22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19;8-7(9)6-4-2-1-3-5-6/h2*1-12,25H,(H2,26,28,29);1-7,20H,(H2,21,22,24);1-5,8-9H
InChIKeyHCRGLTJFQUPXQB-UHFFFAOYSA-N
MW1313.85 g/mol
LogP16.14
Rot. Bonds9

About 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)

1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) (PubChem CID 158439819) has the molecular formula C63H47BBrF9N12O5 and a molecular weight of 1313.85 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea).

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
PubChem CID158439819
Molecular FormulaC63H47BBrF9N12O5
Molecular Weight1313.85 g/mol
Exact Mass1312.29
IUPAC Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12.OB(O)c1ccccc1
InChIInChI=1S/2C21H15F3N4O.C15H10BrF3N4O.C6H7BO2/c2*22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19;8-7(9)6-4-2-1-3-5-6/h2*1-12,25H,(H2,26,28,29);1-7,20H,(H2,21,22,24);1-5,8-9H
InChIKeyHCRGLTJFQUPXQB-UHFFFAOYSA-N
XLogP16.14
TPSA249.89 Ų
H-Bond Donors11
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.85
LogP ≤ 516.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 157053060
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea)
CID 157674133
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 159027018
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 161846400
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;cyclohexen-1-ylboronic acid;bis(1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)
CID 162024744
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methane;methanol;pyrrolidine
CID 160008823
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methane;methanol;pyrrolidine
CID 160799822
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
CID 161321996

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) (CID 158439819) is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea).
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(-c3ccccc3)nc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12.OB(O)c1ccccc1.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
The InChIKey is HCRGLTJFQUPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N4O.C15H10BrF3N4O.C6H7BO2/c2*22-21(23,24)14-6-8-15(9-7-14)26-20(29)28-18-12-25-17-11-10-16(27-19(17)18)13-4-2-1-3-5-13;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19;8-7(9)6-4-2-1-3-5-6/h2*1-12,25H,(H2,26,28,29);1-7,20H,(H2,21,22,24);1-5,8-9H.
What are the key properties of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)?
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) has a molecular weight of 1313.85 g/mol, XLogP of 16.14, 9 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea) is sourced from PubChem (CID 158439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).