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

C57H51BBrF9N12O5 — CID 158764071

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

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158764071) has the molecular formula C57H51BBrF9N12O5 and a molecular weight of 1245.81 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158764071
• Molecular Formula: C57H51BBrF9N12O5
• Molecular Weight: 1245.81 g/mol
• Exact Mass: 1244.32
• IUPAC Name: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C=Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/2C17H13F3N4O.C15H10BrF3N4O.C8H15BO2/c2*1-2-10-7-13-14(9-22-15(13)21-8-10)24-16(25)23-12-5-3-11(4-6-12)17(18,19)20;16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;1-6-9-10-7(2,3)8(4,5)11-9/h2*2-9H,1H2,(H,21,22)(H2,23,24,25);1-7H,(H,20,21)(H2,22,23,24);6H,1H2,2-5H3
• InChIKey: IPAPRUJNNKPHRA-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 227.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.81
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158764071) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C=Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IPAPRUJNNKPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13F3N4O.C15H10BrF3N4O.C8H15BO2/c2*1-2-10-7-13-14(9-22-15(13)21-8-10)24-16(25)23-12-5-3-11(4-6-12)17(18,19)20;16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;1-6-9-10-7(2,3)8(4,5)11-9/h2*2-9H,1H2,(H,21,22)(H2,23,24,25);1-7H,(H,20,21)(H2,22,23,24);6H,1H2,2-5H3.

What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1245.81 g/mol, XLogP of 16.53, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).