4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile

C32H42N8O2Si — CID 66599689

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIInChI=1S/C32H42N8O2Si/c1-21-29(22(2)40(37-21)20-42-16-17-43(5,6)7)26-18-23(8-9-24(26)19-33)30(41)32-34-27-10-11-28(35-31(27)36-32)39-14-12-25(13-15-39)38(3)4/h8-11,18,25H,12-17,20H2,1-7H3,(H,34,35,36)
InChIKeyNSNCJGSLLYYPIM-UHFFFAOYSA-N
MW598.83 g/mol
LogP5.38
Rot. Bonds10

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (PubChem CID 66599689) has the molecular formula C32H42N8O2Si and a molecular weight of 598.83 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
PubChem CID66599689
Molecular FormulaC32H42N8O2Si
Molecular Weight598.83 g/mol
Exact Mass598.32
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIInChI=1S/C32H42N8O2Si/c1-21-29(22(2)40(37-21)20-42-16-17-43(5,6)7)26-18-23(8-9-24(26)19-33)30(41)32-34-27-10-11-28(35-31(27)36-32)39-14-12-25(13-15-39)38(3)4/h8-11,18,25H,12-17,20H2,1-7H3,(H,34,35,36)
InChIKeyNSNCJGSLLYYPIM-UHFFFAOYSA-N
XLogP5.38
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile (CID 66599689) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is NSNCJGSLLYYPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2Si/c1-21-29(22(2)40(37-21)20-42-16-17-43(5,6)7)26-18-23(8-9-24(26)19-33)30(41)32-34-27-10-11-28(35-31(27)36-32)39-14-12-25(13-15-39)38(3)4/h8-11,18,25H,12-17,20H2,1-7H3,(H,34,35,36).
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 598.83 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 66599689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).