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

C38H37Br3F6N12O4 — CID 161407925

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

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 161407925) has the molecular formula C38H37Br3F6N12O4 and a molecular weight of 1079.49 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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine.

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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine
• PubChem CID: 161407925
• Molecular Formula: C38H37Br3F6N12O4
• Molecular Weight: 1079.49 g/mol
• Exact Mass: 1076.05
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine
• SMILES: NC1CCC(C(F)(F)F)CC1.O=C(Nc1c[nH]c2ncc(Br)cc12)NC1CCC(C(F)(F)F)CC1.O=C(O)c1c[nH]c2ncc(Br)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C15H16BrF3N4O.C8H4BrN5O.C8H5BrN2O2.C7H12F3N/c16-9-5-11-12(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/h5-8,10H,1-4H2,(H,20,21)(H2,22,23,24);1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13);5-6H,1-4,11H2
• InChIKey: VVCBSJFQWIGGKL-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 256.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.49
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine?

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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine (CID 161407925) is 5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine.

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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine?

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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine is NC1CCC(C(F)(F)F)CC1.O=C(Nc1c[nH]c2ncc(Br)cc12)NC1CCC(C(F)(F)F)CC1.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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine?

The InChIKey is VVCBSJFQWIGGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N4O.C8H4BrN5O.C8H5BrN2O2.C7H12F3N/c16-9-5-11-12(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/h5-8,10H,1-4H2,(H,20,21)(H2,22,23,24);1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13);5-6H,1-4,11H2.

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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine?

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 1079.49 g/mol, XLogP of 11.43, 4 rotatable bonds, 7 hydrogen bond donors, and 7 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;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 161407925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).