tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C29H36F2N4O4S — CID 164720205

About tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 164720205) has the molecular formula C29H36F2N4O4S and a molecular weight of 574.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 164720205
• Molecular Formula: C29H36F2N4O4S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.24
• IUPAC Name: tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1
• InChI: InChI=1S/C29H36F2N4O4S/c1-28(2,3)39-27(38)35-13-10-21-19(16-40-24(21)15-35)14-34-12-11-22(29(30,31)17-34)18-4-6-20(7-5-18)32-23-8-9-25(36)33-26(23)37/h4-7,16,22-23,32H,8-15,17H2,1-3H3,(H,33,36,37)
• InChIKey: CQSXXIYOYGAVOJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 164720205) is tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1.

What is the InChIKey of tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is CQSXXIYOYGAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O4S/c1-28(2,3)39-27(38)35-13-10-21-19(16-40-24(21)15-35)14-34-12-11-22(29(30,31)17-34)18-4-6-20(7-5-18)32-23-8-9-25(36)33-26(23)37/h4-7,16,22-23,32H,8-15,17H2,1-3H3,(H,33,36,37).

What are the key properties of tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 574.69 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 164720205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).