5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline

C53H35Br4F9N16O5 — CID 158938174

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

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline (PubChem CID 158938174) has the molecular formula C53H35Br4F9N16O5 and a molecular weight of 1466.57 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline
• PubChem CID: 158938174
• Molecular Formula: C53H35Br4F9N16O5
• Molecular Weight: 1466.57 g/mol
• Exact Mass: 1461.96
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline
• SMILES: Nc1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(O)c1c[nH]c2ncc(Br)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/2C15H10BrF3N4O.C8H4BrN5O.C8H5BrN2O2.C7H6F3N/c2*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;9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4;8-7(9,10)5-1-3-6(11)4-2-5/h2*1-7H,(H,20,21)(H2,22,23,24);1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13);1-4H,11H2
• InChIKey: JJXIXVDEBDVVPT-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 326.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.57
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline (CID 158938174) is 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.O=C(O)c1c[nH]c2ncc(Br)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline?

The InChIKey is JJXIXVDEBDVVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10BrF3N4O.C8H4BrN5O.C8H5BrN2O2.C7H6F3N/c2*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;9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4;8-7(9,10)5-1-3-6(11)4-2-5/h2*1-7H,(H,20,21)(H2,22,23,24);1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13);1-4H,11H2.

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline?

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline has a molecular weight of 1466.57 g/mol, XLogP of 17.06, 6 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline is sourced from PubChem (CID 158938174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).