4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

C21H23BrN4O2 — CID 172599542

About 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172599542) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 172599542
• Molecular Formula: C21H23BrN4O2
• Molecular Weight: 443.35 g/mol
• Exact Mass: 442.10
• IUPAC Name: 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• SMILES: N#Cc1cc2c(Br)c(NC3CCC(N4C5CCC(=O)C4CC5)CC3)ncc2o1
• InChI: InChI=1S/C21H23BrN4O2/c22-20-16-9-15(10-23)28-19(16)11-24-21(20)25-12-1-3-13(4-2-12)26-14-5-7-17(26)18(27)8-6-14/h9,11-14,17H,1-8H2,(H,24,25)
• InChIKey: FHWXWLQWLOXXOE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172599542) is 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(Br)c(NC3CCC(N4C5CCC(=O)C4CC5)CC3)ncc2o1.

What is the InChIKey of 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The InChIKey is FHWXWLQWLOXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c22-20-16-9-15(10-23)28-19(16)11-24-21(20)25-12-1-3-13(4-2-12)26-14-5-7-17(26)18(27)8-6-14/h9,11-14,17H,1-8H2,(H,24,25).

What are the key properties of 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 443.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172599542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).