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)

C63H59BBrF9N12O5 — CID 162024744

About 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)

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) (PubChem CID 162024744) has the molecular formula C63H59BBrF9N12O5 and a molecular weight of 1325.94 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 162024744
• Molecular Formula: C63H59BBrF9N12O5
• Molecular Weight: 1325.94 g/mol
• Exact Mass: 1324.39
• IUPAC Name: 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)
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.OB(O)C1=CCCCC1
• InChI: InChI=1S/2C21H19F3N4O.C15H10BrF3N4O.C6H11BO2/c2*22-21(23,24)15-6-8-16(9-7-15)27-20(29)28-18-12-26-19-17(18)10-14(11-25-19)13-4-2-1-3-5-13;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;8-7(9)6-4-2-1-3-5-6/h2*4,6-12H,1-3,5H2,(H,25,26)(H2,27,28,29);1-7H,(H,20,21)(H2,22,23,24);4,8-9H,1-3,5H2
• InChIKey: YVFLGHPMAZXEGK-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 249.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.94
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	11
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;cyclohexen-1-ylboronic acid;bis(1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(C3=CCCCC3)cc12.OB(O)C1=CCCCC1.

What is the InChIKey of 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)?

The InChIKey is YVFLGHPMAZXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19F3N4O.C15H10BrF3N4O.C6H11BO2/c2*22-21(23,24)15-6-8-16(9-7-15)27-20(29)28-18-12-26-19-17(18)10-14(11-25-19)13-4-2-1-3-5-13;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;8-7(9)6-4-2-1-3-5-6/h2*4,6-12H,1-3,5H2,(H,25,26)(H2,27,28,29);1-7H,(H,20,21)(H2,22,23,24);4,8-9H,1-3,5H2.

What are the key properties of 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)?

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) has a molecular weight of 1325.94 g/mol, XLogP of 17.85, 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[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) is sourced from PubChem (CID 162024744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).