tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate

C65H83N15O6Si — CID 158801587

IUPACtert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate
SMILESCC1=NCC(C)=C1c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N.CN(C)C1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c1
InChIInChI=1S/C27H29N7O.C20H27N3O3Si.C18H27N5O2/c1-16-15-29-17(2)24(16)21-13-18(5-6-19(21)14-28)25(35)27-30-22-7-8-23(31-26(22)32-27)34-11-9-20(10-12-34)33(3)4;1-14-19(15(2)23(22-14)13-26-9-10-27(4,5)6)18-11-16(20(24)25-3)7-8-17(18)12-21;1-18(2,3)25-17(24)23-12-19-14-6-7-15(20-16(14)23)22-10-8-13(9-11-22)21(4)5/h5-8,13,20H,9-12,15H2,1-4H3,(H,30,31,32);7-8,11H,9-10,13H2,1-6H3;6-7,12-13H,8-11H2,1-5H3
InChIKeyITOAXYFZUZYART-UHFFFAOYSA-N
MW1198.56 g/mol
LogP10.72
Rot. Bonds14

About tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate

tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate (PubChem CID 158801587) has the molecular formula C65H83N15O6Si and a molecular weight of 1198.56 g/mol. Its IUPAC name is tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate
PubChem CID158801587
Molecular FormulaC65H83N15O6Si
Molecular Weight1198.56 g/mol
Exact Mass1197.64
IUPAC Nametert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate
SMILESCC1=NCC(C)=C1c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N.CN(C)C1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c1
InChIInChI=1S/C27H29N7O.C20H27N3O3Si.C18H27N5O2/c1-16-15-29-17(2)24(16)21-13-18(5-6-19(21)14-28)25(35)27-30-22-7-8-23(31-26(22)32-27)34-11-9-20(10-12-34)33(3)4;1-14-19(15(2)23(22-14)13-26-9-10-27(4,5)6)18-11-16(20(24)25-3)7-8-17(18)12-21;1-18(2,3)25-17(24)23-12-19-14-6-7-15(20-16(14)23)22-10-8-13(9-11-22)21(4)5/h5-8,13,20H,9-12,15H2,1-4H3,(H,30,31,32);7-8,11H,9-10,13H2,1-6H3;6-7,12-13H,8-11H2,1-5H3
InChIKeyITOAXYFZUZYART-UHFFFAOYSA-N
XLogP10.72
TPSA241.90 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.56
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate with MolForge

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Related Compounds

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
1-[3-[(dimethylamino)methyl]imidazo[4,5-b]pyridin-5-yl]-N,N-dimethylpiperidin-4-amine;6-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-carbonitrile;methyl 5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)pyridine-2-carboxylate
CID 157492581
tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate
CID 158143130
tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-cyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;2-(7H-cyclopenta[c]pyridin-4-yl)-4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]benzonitrile;1-[3-[(dimethylamino)methyl]imidazo[4,5-b]pyridin-5-yl]-N,N-dimethylpiperidin-4-amine;hydrochloride
CID 160008004
tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-oxopropyl)carbamate;1-[4-(12-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)phenyl]ethanone
CID 161960715
tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]methanone;methyl 2-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxylate
CID 162041249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate?
The IUPAC name of tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate (CID 158801587) is tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate.
What is the SMILES notation for tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate?
The canonical SMILES for tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate is CC1=NCC(C)=C1c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N.CN(C)C1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c1.
What is the InChIKey of tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate?
The InChIKey is ITOAXYFZUZYART-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O.C20H27N3O3Si.C18H27N5O2/c1-16-15-29-17(2)24(16)21-13-18(5-6-19(21)14-28)25(35)27-30-22-7-8-23(31-26(22)32-27)34-11-9-20(10-12-34)33(3)4;1-14-19(15(2)23(22-14)13-26-9-10-27(4,5)6)18-11-16(20(24)25-3)7-8-17(18)12-21;1-18(2,3)25-17(24)23-12-19-14-6-7-15(20-16(14)23)22-10-8-13(9-11-22)21(4)5/h5-8,13,20H,9-12,15H2,1-4H3,(H,30,31,32);7-8,11H,9-10,13H2,1-6H3;6-7,12-13H,8-11H2,1-5H3.
What are the key properties of tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate?
tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate has a molecular weight of 1198.56 g/mol, XLogP of 10.72, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(3,5-dimethyl-2H-pyrrol-4-yl)benzonitrile;methyl 4-cyano-3-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 158801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).