5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

C48H55FN10O7S2 — CID 178178930

About 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 178178930) has the molecular formula C48H55FN10O7S2 and a molecular weight of 967.16 g/mol. Its IUPAC name is 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 178178930
• Molecular Formula: C48H55FN10O7S2
• Molecular Weight: 967.16 g/mol
• Exact Mass: 966.37
• IUPAC Name: 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)NC7=O)nc6)CC5)CC4)c3)n2)c1F
• InChI: InChI=1S/C48H55FN10O7S2/c1-5-26-68(64,65)57-35-11-7-10-34(40(35)49)41-42(67-46(56-41)48(2,3)4)36-16-21-50-47(54-36)52-30-8-6-9-33(27-30)66-32-19-24-59(25-20-32)45(63)29-17-22-58(23-18-29)31-12-13-37(51-28-31)43(61)53-38-14-15-39(60)55-44(38)62/h6-13,16,21,27-29,32,38,57H,5,14-15,17-20,22-26H2,1-4H3,(H,53,61)(H,50,52,54)(H,55,60,62)/t38-/m1/s1
• InChIKey: YHACOFNTOHCFKM-KXQOOQHDSA-N
• XLogP: 6.82
• TPSA: 217.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (CID 178178930) is 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)NC7=O)nc6)CC5)CC4)c3)n2)c1F.

What is the InChIKey of 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?

The InChIKey is YHACOFNTOHCFKM-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H55FN10O7S2/c1-5-26-68(64,65)57-35-11-7-10-34(40(35)49)41-42(67-46(56-41)48(2,3)4)36-16-21-50-47(54-36)52-30-8-6-9-33(27-30)66-32-19-24-59(25-20-32)45(63)29-17-22-58(23-18-29)31-12-13-37(51-28-31)43(61)53-38-14-15-39(60)55-44(38)62/h6-13,16,21,27-29,32,38,57H,5,14-15,17-20,22-26H2,1-4H3,(H,53,61)(H,50,52,54)(H,55,60,62)/t38-/m1/s1.

What are the key properties of 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?

5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 967.16 g/mol, XLogP of 6.82, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[3-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 178178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).