3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C48H47F4N7O12S — CID 166629686

About 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166629686) has the molecular formula C48H47F4N7O12S and a molecular weight of 1022.00 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 166629686
• Molecular Formula: C48H47F4N7O12S
• Molecular Weight: 1022.00 g/mol
• Exact Mass: 1021.29
• IUPAC Name: 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C48H47F4N7O12S/c49-28-8-10-29(11-9-28)56-44(64)42-41(53)40-32(48(50,51)52)24-33(57-45(40)72-42)27-6-12-30(13-7-27)70-25-37(61)54-16-2-18-67-20-22-69-23-21-68-19-3-17-55-38(62)26-71-35-5-1-4-31-39(35)47(66)59(46(31)65)34-14-15-36(60)58-43(34)63/h1,4-13,24,34H,2-3,14-23,25-26,53H2,(H,54,61)(H,55,62)(H,56,64)(H,58,60,63)
• InChIKey: YAMKNIGHNZRGJK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 255.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 166629686) is 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is YAMKNIGHNZRGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F4N7O12S/c49-28-8-10-29(11-9-28)56-44(64)42-41(53)40-32(48(50,51)52)24-33(57-45(40)72-42)27-6-12-30(13-7-27)70-25-37(61)54-16-2-18-67-20-22-69-23-21-68-19-3-17-55-38(62)26-71-35-5-1-4-31-39(35)47(66)59(46(31)65)34-14-15-36(60)58-43(34)63/h1,4-13,24,34H,2-3,14-23,25-26,53H2,(H,54,61)(H,55,62)(H,56,64)(H,58,60,63).

What are the key properties of 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 1022.00 g/mol, XLogP of 4.88, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166629686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).