6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C57H62N14O7S2 — CID 155301304

IUPAC6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCS(=O)(=O)CCOc5ccc(CN6C7CC6CN(c6ccc(-c8cc(OCCCS(C)=O)cn9ncc(N)c89)cn6)C7)cn5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C57H62N14O7S2/c1-75-54-11-5-38(24-62-54)30-68-43-19-44(68)33-66(32-43)52-9-7-40(26-60-52)49-21-47(36-70-56(49)42(23-58)28-64-70)77-14-4-17-80(73,74)18-15-78-55-12-6-39(25-63-55)31-69-45-20-46(69)35-67(34-45)53-10-8-41(27-61-53)50-22-48(76-13-3-16-79(2)72)37-71-57(50)51(59)29-65-71/h5-12,21-22,24-29,36-37,43-46H,3-4,13-20,30-35,59H2,1-2H3
InChIKeyOFIBQHQYJIIPEI-UHFFFAOYSA-N
MW1119.35 g/mol
LogP5.69
Rot. Bonds23

About 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301304) has the molecular formula C57H62N14O7S2 and a molecular weight of 1119.35 g/mol. Its IUPAC name is 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301304
Molecular FormulaC57H62N14O7S2
Molecular Weight1119.35 g/mol
Exact Mass1118.44
IUPAC Name6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCS(=O)(=O)CCOc5ccc(CN6C7CC6CN(c6ccc(-c8cc(OCCCS(C)=O)cn9ncc(N)c89)cn6)C7)cn5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C57H62N14O7S2/c1-75-54-11-5-38(24-62-54)30-68-43-19-44(68)33-66(32-43)52-9-7-40(26-60-52)49-21-47(36-70-56(49)42(23-58)28-64-70)77-14-4-17-80(73,74)18-15-78-55-12-6-39(25-63-55)31-69-45-20-46(69)35-67(34-45)53-10-8-41(27-61-53)50-22-48(76-13-3-16-79(2)72)37-71-57(50)51(59)29-65-71/h5-12,21-22,24-29,36-37,43-46H,3-4,13-20,30-35,59H2,1-2H3
InChIKeyOFIBQHQYJIIPEI-UHFFFAOYSA-N
XLogP5.69
TPSA237.06 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.35
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301304) is 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCS(=O)(=O)CCOc5ccc(CN6C7CC6CN(c6ccc(-c8cc(OCCCS(C)=O)cn9ncc(N)c89)cn6)C7)cn5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is OFIBQHQYJIIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N14O7S2/c1-75-54-11-5-38(24-62-54)30-68-43-19-44(68)33-66(32-43)52-9-7-40(26-60-52)49-21-47(36-70-56(49)42(23-58)28-64-70)77-14-4-17-80(73,74)18-15-78-55-12-6-39(25-63-55)31-69-45-20-46(69)35-67(34-45)53-10-8-41(27-61-53)50-22-48(76-13-3-16-79(2)72)37-71-57(50)51(59)29-65-71/h5-12,21-22,24-29,36-37,43-46H,3-4,13-20,30-35,59H2,1-2H3.
What are the key properties of 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1119.35 g/mol, XLogP of 5.69, 23 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[[5-[[3-[5-[3-amino-6-(3-methylsulfinylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxy]ethylsulfonyl]propoxy]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).