N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C47H56F2N8O6 — CID 163268052

About N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 163268052) has the molecular formula C47H56F2N8O6 and a molecular weight of 867.01 g/mol. Its IUPAC name is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 163268052
• Molecular Formula: C47H56F2N8O6
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.43
• IUPAC Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: Cc1cc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN(CC(F)F)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)C5)CC4)nc3)C2(C)C)cc(C)c1C#N
• InChI: InChI=1S/C47H56F2N8O6/c1-26-15-33(16-27(2)36(26)20-50)63-44-46(3,4)43(47(44,5)6)54-40(59)30-21-51-45(52-22-30)55-13-11-28(12-14-55)23-56(25-38(48)49)31-17-34(18-31)62-32-8-7-29-24-57(42(61)35(29)19-32)37-9-10-39(58)53-41(37)60/h7-8,15-16,19,21-22,28,31,34,37-38,43-44H,9-14,17-18,23-25H2,1-6H3,(H,54,59)(H,53,58,60)
• InChIKey: KJRPGRDBAOONNK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 170.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 163268052) is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is Cc1cc(OC2C(C)(C)C(NC(=O)c3cnc(N4CCC(CN(CC(F)F)C5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)C5)CC4)nc3)C2(C)C)cc(C)c1C#N.

What is the InChIKey of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is KJRPGRDBAOONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F2N8O6/c1-26-15-33(16-27(2)36(26)20-50)63-44-46(3,4)43(47(44,5)6)54-40(59)30-21-51-45(52-22-30)55-13-11-28(12-14-55)23-56(25-38(48)49)31-17-34(18-31)62-32-8-7-29-24-57(42(61)35(29)19-32)37-9-10-39(58)53-41(37)60/h7-8,15-16,19,21-22,28,31,34,37-38,43-44H,9-14,17-18,23-25H2,1-6H3,(H,54,59)(H,53,58,60).

What are the key properties of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 867.01 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[2,2-difluoroethyl-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 163268052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).