3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C46H51FN8O6 — CID 172591683

About 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 172591683) has the molecular formula C46H51FN8O6 and a molecular weight of 830.96 g/mol. Its IUPAC name is 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 172591683
• Molecular Formula: C46H51FN8O6
• Molecular Weight: 830.96 g/mol
• Exact Mass: 830.39
• IUPAC Name: 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(=O)oc3cc(C4CCN(CCC5CCN(C(=O)[C@H]6CCC[C@@H](Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)C6)CC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C46H51FN8O6/c47-36-28-48-45(51-42(36)32-5-4-8-35(26-32)54-19-2-1-9-41(54)57)49-34-7-3-6-33(25-34)44(59)53-23-15-29(16-24-53)14-20-52-21-17-30(18-22-52)31-10-11-37-39(27-31)61-46(60)55(37)38-12-13-40(56)50-43(38)58/h1-2,4-5,8-11,19,26-30,33-34,38H,3,6-7,12-18,20-25H2,(H,48,49,51)(H,50,56,58)/t33-,34+,38?/m0/s1
• InChIKey: PXLIWBCIOMXUNK-WLHATAOBSA-N
• XLogP: 5.80
• TPSA: 164.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.96
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 172591683) is 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3cc(C4CCN(CCC5CCN(C(=O)[C@H]6CCC[C@@H](Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)C6)CC5)CC4)ccc32)C(=O)N1.

What is the InChIKey of 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is PXLIWBCIOMXUNK-WLHATAOBSA-N. The full InChI is InChI=1S/C46H51FN8O6/c47-36-28-48-45(51-42(36)32-5-4-8-35(26-32)54-19-2-1-9-41(54)57)49-34-7-3-6-33(25-34)44(59)53-23-15-29(16-24-53)14-20-52-21-17-30(18-22-52)31-10-11-37-39(27-31)61-46(60)55(37)38-12-13-40(56)50-43(38)58/h1-2,4-5,8-11,19,26-30,33-34,38H,3,6-7,12-18,20-25H2,(H,48,49,51)(H,50,56,58)/t33-,34+,38?/m0/s1.

What are the key properties of 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 830.96 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[1-[(1S,3R)-3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).