4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H32N8O2 — CID 134506729

IUPAC4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCn1cnc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)c1
InChIInChI=1S/C28H32N8O2/c1-4-33-12-21(31-18-33)13-35-22-7-23(35)15-34(14-22)26-6-5-19(10-30-26)25-8-24(38-17-28(2,3)37)16-36-27(25)20(9-29)11-32-36/h5-6,8,10-12,16,18,22-23,37H,4,7,13-15,17H2,1-3H3
InChIKeyRIRFODYBSRZWLP-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.10
Rot. Bonds8

About 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134506729) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134506729
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCn1cnc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)c1
InChIInChI=1S/C28H32N8O2/c1-4-33-12-21(31-18-33)13-35-22-7-23(35)15-34(14-22)26-6-5-19(10-30-26)25-8-24(38-17-28(2,3)37)16-36-27(25)20(9-29)11-32-36/h5-6,8,10-12,16,18,22-23,37H,4,7,13-15,17H2,1-3H3
InChIKeyRIRFODYBSRZWLP-UHFFFAOYSA-N
XLogP3.10
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134506729) is 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CCn1cnc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)c1.
What is the InChIKey of 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is RIRFODYBSRZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-4-33-12-21(31-18-33)13-35-22-7-23(35)15-34(14-22)26-6-5-19(10-30-26)25-8-24(38-17-28(2,3)37)16-36-27(25)20(9-29)11-32-36/h5-6,8,10-12,16,18,22-23,37H,4,7,13-15,17H2,1-3H3.
What are the key properties of 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(1-ethylimidazol-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).