4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

C20H22BrN5O — CID 172598549

IUPAC4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4C5CNC6(C5)CC46)CC3)ncc2o1
InChIInChI=1S/C20H22BrN5O/c21-18-15-5-14(8-22)27-16(15)10-23-19(18)25-11-1-3-12(4-2-11)26-13-6-20(24-9-13)7-17(20)26/h5,10-13,17,24H,1-4,6-7,9H2,(H,23,25)
InChIKeyYSNDIVOIIXQRBA-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.37
Rot. Bonds3

About 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172598549) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
PubChem CID172598549
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4C5CNC6(C5)CC46)CC3)ncc2o1
InChIInChI=1S/C20H22BrN5O/c21-18-15-5-14(8-22)27-16(15)10-23-19(18)25-11-1-3-12(4-2-11)26-13-6-20(24-9-13)7-17(20)26/h5,10-13,17,24H,1-4,6-7,9H2,(H,23,25)
InChIKeyYSNDIVOIIXQRBA-UHFFFAOYSA-N
XLogP3.37
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile with MolForge

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Related Compounds

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
4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
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
4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[[4-[(1R,5S)-3-hydroxy-2-methyl-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598409
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
4-bromo-5-[[4-(4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599466
4-bromo-5-[[4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598395
2-azaspiro[3.3]heptan-6-ol;4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599132
4-bromo-5-[[4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598474

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172598549) is 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(Br)c(NC3CCC(N4C5CNC6(C5)CC46)CC3)ncc2o1.
What is the InChIKey of 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is YSNDIVOIIXQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c21-18-15-5-14(8-22)27-16(15)10-23-19(18)25-11-1-3-12(4-2-11)26-13-6-20(24-9-13)7-17(20)26/h5,10-13,17,24H,1-4,6-7,9H2,(H,23,25).
What are the key properties of 4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
4-bromo-5-[[4-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 428.33 g/mol, XLogP of 3.37, 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-(4,7-diazatricyclo[3.2.1.01,3]octan-4-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172598549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).