4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride

C57H76FN11O4S — CID 159591839

About 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride

4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride (PubChem CID 159591839) has the molecular formula C57H76FN11O4S and a molecular weight of 1042.42 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride.

Molecular Properties

• Compound Name: 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride
• PubChem CID: 159591839
• Molecular Formula: C57H76FN11O4S
• Molecular Weight: 1042.42 g/mol
• Exact Mass: 1041.63
• IUPAC Name: 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[3H]C([3H])([3H])n1cc(-c2c[nH]c3nccc(N4CCOCC4)c23)cc1C#N.[3H]C([3H])([3H])n1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(N4CCOCC4)c23)cc1C#N.[F-]
• InChI: InChI=1S/C24H23N5O3S.C17H17N5O.C16H36N.FH/c1-17-3-5-20(6-4-17)33(30,31)29-16-21(18-13-19(14-25)27(2)15-18)23-22(7-8-26-24(23)29)28-9-11-32-12-10-28;1-21-11-12(8-13(21)9-18)14-10-20-17-16(14)15(2-3-19-17)22-4-6-23-7-5-22;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h3-8,13,15-16H,9-12H2,1-2H3;2-3,8,10-11H,4-7H2,1H3,(H,19,20);5-16H2,1-4H3;1H/q;;+1;/p-1/i2T3;1T3
• InChIKey: MKIOYHQEHSEMSA-CZLUMQITSA-M
• XLogP: 7.58
• TPSA: 163.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.42
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride?

The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride (CID 159591839) is 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride.

What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride?

The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride is CCCC[N+](CCCC)(CCCC)CCCC.[3H]C([3H])([3H])n1cc(-c2c[nH]c3nccc(N4CCOCC4)c23)cc1C#N.[3H]C([3H])([3H])n1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(N4CCOCC4)c23)cc1C#N.[F-].

What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride?

The InChIKey is MKIOYHQEHSEMSA-CZLUMQITSA-M. The full InChI is InChI=1S/C24H23N5O3S.C17H17N5O.C16H36N.FH/c1-17-3-5-20(6-4-17)33(30,31)29-16-21(18-13-19(14-25)27(2)15-18)23-22(7-8-26-24(23)29)28-9-11-32-12-10-28;1-21-11-12(8-13(21)9-18)14-10-20-17-16(14)15(2-3-19-17)22-4-6-23-7-5-22;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h3-8,13,15-16H,9-12H2,1-2H3;2-3,8,10-11H,4-7H2,1H3,(H,19,20);5-16H2,1-4H3;1H/q;;+1;/p-1/i2T3;1T3;;.

What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride?

4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride has a molecular weight of 1042.42 g/mol, XLogP of 7.58, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-(tritritiomethyl)pyrrole-2-carbonitrile;4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(tritritiomethyl)pyrrole-2-carbonitrile;tetrabutylazanium;fluoride is sourced from PubChem (CID 159591839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).