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

C20H22BrN5O2 — CID 172598425

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

4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172598425) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[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-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 172598425
• Molecular Formula: C20H22BrN5O2
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.10
• IUPAC Name: 4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• SMILES: N#Cc1cc2c(Br)c(NC3CCC(N4C5CCC4C(=O)NC5)CC3)ncc2o1
• InChI: InChI=1S/C20H22BrN5O2/c21-18-15-7-14(8-22)28-17(15)10-23-19(18)25-11-1-3-12(4-2-11)26-13-5-6-16(26)20(27)24-9-13/h7,10-13,16H,1-6,9H2,(H,23,25)(H,24,27)
• InChIKey: WHPBWKXFITVOAU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 94.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[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-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172598425) is 4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[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-3,8-diazabicyclo[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-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(Br)c(NC3CCC(N4C5CCC4C(=O)NC5)CC3)ncc2o1.

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

The InChIKey is WHPBWKXFITVOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c21-18-15-7-14(8-22)28-17(15)10-23-19(18)25-11-1-3-12(4-2-11)26-13-5-6-16(26)20(27)24-9-13/h7,10-13,16H,1-6,9H2,(H,23,25)(H,24,27).

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

4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 444.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[4-(2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172598425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).