tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C78H76N14O8Si — CID 158056501

IUPACtert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3C#N)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C47H47N7O4Si.C31H29N7O4/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-31(2,3)42-30(41)38-13-10-21-23(16-33-17-25(21)38)22-14-18(4-5-19(22)15-32)27(40)29-34-24-6-7-26(35-28(24)36-29)37-11-8-20(39)9-12-37/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52);4-7,10,13-14,16-17,20,39H,8-9,11-12H2,1-3H3,(H,34,35,36)
InChIKeyFKCSAUKXZOSJRC-UHFFFAOYSA-N
MW1365.64 g/mol
LogP13.23
Rot. Bonds12

About tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 158056501) has the molecular formula C78H76N14O8Si and a molecular weight of 1365.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID158056501
Molecular FormulaC78H76N14O8Si
Molecular Weight1365.64 g/mol
Exact Mass1364.57
IUPAC Nametert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3C#N)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C47H47N7O4Si.C31H29N7O4/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-31(2,3)42-30(41)38-13-10-21-23(16-33-17-25(21)38)22-14-18(4-5-19(22)15-32)27(40)29-34-24-6-7-26(35-28(24)36-29)37-11-8-20(39)9-12-37/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52);4-7,10,13-14,16-17,20,39H,8-9,11-12H2,1-3H3,(H,34,35,36)
InChIKeyFKCSAUKXZOSJRC-UHFFFAOYSA-N
XLogP13.23
TPSA289.04 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.64
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

4-{2-Cyano-5-[5-(4-hydroxy-piperidin-1-yl)-3H-imidazo[4,5-b]pyridine-2-carbonyl]-phenyl}-pyrrolo[2,3-c]pyridine-1-carboxylic acid tert-butyl ester
CID 66599590
4-(2-Cyano-5-{5-[4-(di-tert-butoxy-phosphoryloxy)-piperidin-1-yl]-3H-imidazo[4,5-b]pyridine-2-carbonyl}-phenyl)-pyrrolo[2,3-c]pyridine-1-carboxylic acid tert-butyl ester
CID 66599655
4-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 66599746
4-[2-(4-cyano-3-isoquinolin-4-yl-benzoyl)-3H-imidazo[4,5-b]pyridine-5-yl]piperazine-1-carboxylic acid tert-butyl ester
CID 66599767
4-(5-{5-[4-(tert-Butyl-diphenyl-silanyloxy)-piperidin-1-yl]-3H-imidazo[4,5-b]pyridine-2-carbonyl}-2-cyano-phenyl)-pyrrolo[2,3-c]pyridine-1-carboxylic acid tert-butyl ester
CID 67287611
tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 67293056
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
CID 67293103
tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 89013023
tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 91431303
4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 141623433
tert-butyl 4-[2-cyano-5-[5-[4-[2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;ethane
CID 144081042
potassium;ethane;4-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)benzonitrile;2-methylpropan-2-olate
CID 144081067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 158056501) is tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3C#N)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21.
What is the InChIKey of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is FKCSAUKXZOSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N7O4Si.C31H29N7O4/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35;1-31(2,3)42-30(41)38-13-10-21-23(16-33-17-25(21)38)22-14-18(4-5-19(22)15-32)27(40)29-34-24-6-7-26(35-28(24)36-29)37-11-8-20(39)9-12-37/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52);4-7,10,13-14,16-17,20,39H,8-9,11-12H2,1-3H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 1365.64 g/mol, XLogP of 13.23, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-[2-cyano-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 158056501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).