3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C44H41F4N7O7S — CID 166633030

About 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166633030) has the molecular formula C44H41F4N7O7S and a molecular weight of 887.91 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 166633030
• Molecular Formula: C44H41F4N7O7S
• Molecular Weight: 887.91 g/mol
• Exact Mass: 887.27
• IUPAC Name: 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-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)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C44H41F4N7O7S/c45-25-12-14-26(15-13-25)52-40(59)38-37(49)36-29(44(46,47)48)22-31(53-41(36)63-38)24-10-16-27(17-11-24)62-23-34(57)51-21-6-4-2-1-3-5-20-50-30-9-7-8-28-35(30)43(61)55(42(28)60)32-18-19-33(56)54-39(32)58/h7-17,22,32,50H,1-6,18-21,23,49H2,(H,51,57)(H,52,59)(H,54,56,58)
• InChIKey: DPIQYGBVMFOQNU-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 201.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 166633030) is 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-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)NCCCCCCCCNc4cccc5c4C(=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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is DPIQYGBVMFOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F4N7O7S/c45-25-12-14-26(15-13-25)52-40(59)38-37(49)36-29(44(46,47)48)22-31(53-41(36)63-38)24-10-16-27(17-11-24)62-23-34(57)51-21-6-4-2-1-3-5-20-50-30-9-7-8-28-35(30)43(61)55(42(28)60)32-18-19-33(56)54-39(32)58/h7-17,22,32,50H,1-6,18-21,23,49H2,(H,51,57)(H,52,59)(H,54,56,58).

What are the key properties of 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 887.91 g/mol, XLogP of 7.30, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166633030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).