N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C48H55FN8O6S2 — CID 172569659

About N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569659) has the molecular formula C48H55FN8O6S2 and a molecular weight of 923.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569659
• Molecular Formula: C48H55FN8O6S2
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.37
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C[C@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F
• InChI: InChI=1S/C48H55FN8O6S2/c1-5-26-65(61,62)55-38-11-7-10-37(42(38)49)43-44(64-46(54-43)48(2,3)4)39-18-22-50-47(52-39)51-32-8-6-9-35(28-32)63-34-20-24-56(25-21-34)41(59)27-30-19-23-57(29-30)33-14-12-31(13-15-33)36-16-17-40(58)53-45(36)60/h6-15,18,22,28,30,34,36,55H,5,16-17,19-21,23-27,29H2,1-4H3,(H,50,51,52)(H,53,58,60)/t30-,36?/m1/s1
• InChIKey: XKLSGKXRVXPWEV-XMGIQNEDSA-N
• XLogP: 8.41
• TPSA: 175.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569659) is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C[C@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is XKLSGKXRVXPWEV-XMGIQNEDSA-N. The full InChI is InChI=1S/C48H55FN8O6S2/c1-5-26-65(61,62)55-38-11-7-10-37(42(38)49)43-44(64-46(54-43)48(2,3)4)39-18-22-50-47(52-39)51-32-8-6-9-35(28-32)63-34-20-24-56(25-21-34)41(59)27-30-19-23-57(29-30)33-14-12-31(13-15-33)36-16-17-40(58)53-45(36)60/h6-15,18,22,28,30,34,36,55H,5,16-17,19-21,23-27,29H2,1-4H3,(H,50,51,52)(H,53,58,60)/t30-,36?/m1/s1.

What are the key properties of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 923.15 g/mol, XLogP of 8.41, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).