3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C₄₅H₅₁F₂N₉O₇S — CID 166899955

About 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166899955) has the molecular formula C₄₅H₅₁F₂N₉O₇S and a molecular weight of 900.02 g/mol. Its IUPAC name is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166899955
• Molecular Formula: C₄₅H₅₁F₂N₉O₇S
• Molecular Weight: 900.02 g/mol
• Exact Mass: 899.36
• IUPAC Name: 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(NCC(=O)N6CCC(c7ccc(OC8CCC(O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C45H51F2N9O7S/c1-3-54(2)64(61,62)53-36-10-9-35(46)41(42(36)47)43(59)34-25-51-44-33(34)22-30(24-50-44)29-6-12-38(49-23-29)55-20-16-31(17-21-55)48-26-40(58)56-18-14-28(15-19-56)27-4-7-32(8-5-27)63-37-11-13-39(57)52-45(37)60/h4-10,12,22-25,28,31,37,39,48,53,57H,3,11,13-21,26H2,1-2H3,(H,50,51)(H,52,60)
• InChIKey: HEUFYXXDWARHJP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 202.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 166899955) is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(NCC(=O)N6CCC(c7ccc(OC8CCC(O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F.

What is the InChIKey of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is HEUFYXXDWARHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N9O7S/c1-3-54(2)64(61,62)53-36-10-9-35(46)41(42(36)47)43(59)34-25-51-44-33(34)22-30(24-50-44)29-6-12-38(49-23-29)55-20-16-31(17-21-55)48-26-40(58)56-18-14-28(15-19-56)27-4-7-32(8-5-27)63-37-11-13-39(57)52-45(37)60/h4-10,12,22-25,28,31,37,39,48,53,57H,3,11,13-21,26H2,1-2H3,(H,50,51)(H,52,60).

What are the key properties of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 900.02 g/mol, XLogP of 4.68, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166899955 — identifiers, structure, computed properties (public domain)

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