tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

C94H118F6IN13O10S3Si2 — CID 158804530

About tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane

tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (PubChem CID 158804530) has the molecular formula C94H118F6IN13O10S3Si2 and a molecular weight of 1983.32 g/mol. Its IUPAC name is tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
• PubChem CID: 158804530
• Molecular Formula: C94H118F6IN13O10S3Si2
• Molecular Weight: 1983.32 g/mol
• Exact Mass: 1981.68
• IUPAC Name: tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cccnc21.CCCS(=O)(=O)Nc1ccc(F)c(CCc2ccc(C(O)c3cn([Si](C(C)C)(C(C)C)C(C)C)c4ncccc34)cn2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(CN(C(=O)OC(C)(C)C)c2ccc(C=O)cn2)c1F
• InChI: InChI=1S/C33H44F2N4O3SSi.C24H24F2N4O2S.C21H25F2N3O5S.C16H25IN2Si/c1-8-18-43(41,42)38-30-16-15-29(34)27(31(30)35)14-13-25-12-11-24(19-37-25)32(40)28-20-39(33-26(28)10-9-17-36-33)44(21(2)3,22(4)5)23(6)7;1-2-12-33(31,32)30-22-10-9-21(25)20(23(22)26)8-7-18-6-5-16(14-28-18)13-17-15-29-24-19(17)4-3-11-27-24;1-5-10-32(29,30)25-17-8-7-16(22)15(19(17)23)12-26(20(28)31-21(2,3)4)18-9-6-14(13-27)11-24-18;1-11(2)20(12(3)4,13(5)6)19-10-15(17)14-8-7-9-18-16(14)19/h9-12,15-17,19-23,32,38,40H,8,13-14,18H2,1-7H3;3-6,9-11,14-15,30H,2,7-8,12-13H2,1H3,(H,27,29);6-9,11,13,25H,5,10,12H2,1-4H3;7-13H,1-6H3
• InChIKey: ITXFVKRLRSGPDF-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.32
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The IUPAC name of tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane (CID 158804530) is tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane.

What is the SMILES notation for tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The canonical SMILES for tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cccnc21.CCCS(=O)(=O)Nc1ccc(F)c(CCc2ccc(C(O)c3cn([Si](C(C)C)(C(C)C)C(C)C)c4ncccc34)cn2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(CN(C(=O)OC(C)(C)C)c2ccc(C=O)cn2)c1F.

What is the InChIKey of tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

The InChIKey is ITXFVKRLRSGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N4O3SSi.C24H24F2N4O2S.C21H25F2N3O5S.C16H25IN2Si/c1-8-18-43(41,42)38-30-16-15-29(34)27(31(30)35)14-13-25-12-11-24(19-37-25)32(40)28-20-39(33-26(28)10-9-17-36-33)44(21(2)3,22(4)5)23(6)7;1-2-12-33(31,32)30-22-10-9-21(25)20(23(22)26)8-7-18-6-5-16(14-28-18)13-17-15-29-24-19(17)4-3-11-27-24;1-5-10-32(29,30)25-17-8-7-16(22)15(19(17)23)12-26(20(28)31-21(2,3)4)18-9-6-14(13-27)11-24-18;1-11(2)20(12(3)4,13(5)6)19-10-15(17)14-8-7-9-18-16(14)19/h9-12,15-17,19-23,32,38,40H,8,13-14,18H2,1-7H3;3-6,9-11,14-15,30H,2,7-8,12-13H2,1H3,(H,27,29);6-9,11,13,25H,5,10,12H2,1-4H3;7-13H,1-6H3.

What are the key properties of tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane?

tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane has a molecular weight of 1983.32 g/mol, XLogP of 22.45, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methyl]-N-(5-formyl-2-pyridinyl)carbamate;N-[2,4-difluoro-3-[2-[5-[hydroxy-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethyl]phenyl]propane-1-sulfonamide;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane is sourced from PubChem (CID 158804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).