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

C22H27BrN4O2 — CID 172598409

IUPAC4-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
SMILESCC1C(O)C[C@@H]2CC[C@H]1N2C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1
InChIInChI=1S/C22H27BrN4O2/c1-12-18-7-6-15(8-19(12)28)27(18)14-4-2-13(3-5-14)26-22-21(23)17-9-16(10-24)29-20(17)11-25-22/h9,11-15,18-19,28H,2-8H2,1H3,(H,25,26)/t12?,13?,14?,15-,18+,19?/m0/s1
InChIKeyQOBGITSDSGTJMO-FSZFCYRBSA-N
MW459.39 g/mol
LogP4.42
Rot. Bonds3

About 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

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 (PubChem CID 172598409) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID172598409
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name4-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
SMILESCC1C(O)C[C@@H]2CC[C@H]1N2C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1
InChIInChI=1S/C22H27BrN4O2/c1-12-18-7-6-15(8-19(12)28)27(18)14-4-2-13(3-5-14)26-22-21(23)17-9-16(10-24)29-20(17)11-25-22/h9,11-15,18-19,28H,2-8H2,1H3,(H,25,26)/t12?,13?,14?,15-,18+,19?/m0/s1
InChIKeyQOBGITSDSGTJMO-FSZFCYRBSA-N
XLogP4.42
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
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-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[[4-[3-(1-hydroxyethyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598302
7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 172599447
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-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
2-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide
CID 172599292
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
4-bromo-5-[[4-[(2R)-2-methyl-6-methylidenemorpholin-4-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(O)C[C@@H]2CC[C@H]1N2C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1.
What is the InChIKey of 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?
The InChIKey is QOBGITSDSGTJMO-FSZFCYRBSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-12-18-7-6-15(8-19(12)28)27(18)14-4-2-13(3-5-14)26-22-21(23)17-9-16(10-24)29-20(17)11-25-22/h9,11-15,18-19,28H,2-8H2,1H3,(H,25,26)/t12?,13?,14?,15-,18+,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.39 g/mol, XLogP of 4.42, 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-[(1R,5S)-3-hydroxy-2-methyl-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172598409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).