1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

C43H49F4N9O4 — CID 172592447

About 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (PubChem CID 172592447) has the molecular formula C43H49F4N9O4 and a molecular weight of 831.92 g/mol. Its IUPAC name is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• PubChem CID: 172592447
• Molecular Formula: C43H49F4N9O4
• Molecular Weight: 831.92 g/mol
• Exact Mass: 831.38
• IUPAC Name: 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
• SMILES: O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(NC6N=CC(F)=C(c7cccc(-c8ccc[nH]c8=O)c7)N6)CC5)CC4)C(F)(F)C3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H49F4N9O4/c44-32-22-30(50-34-11-13-37(57)53-41(34)60)10-12-35(32)56-20-16-36(43(46,47)24-56)55-18-14-25(15-19-55)39(58)51-28-6-8-29(9-7-28)52-42-49-23-33(45)38(54-42)27-4-1-3-26(21-27)31-5-2-17-48-40(31)59/h1-5,10,12,17,21-23,25,28-29,34,36,42,50,52,54H,6-9,11,13-16,18-20,24H2,(H,48,59)(H,51,58)(H,53,57,60)
• InChIKey: CNUQNRJHUIQFIH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 163.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.92
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The IUPAC name of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide (CID 172592447) is 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(C(=O)NC5CCC(NC6N=CC(F)=C(c7cccc(-c8ccc[nH]c8=O)c7)N6)CC5)CC4)C(F)(F)C3)c(F)c2)C(=O)N1.

What is the InChIKey of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

The InChIKey is CNUQNRJHUIQFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F4N9O4/c44-32-22-30(50-34-11-13-37(57)53-41(34)60)10-12-35(32)56-20-16-36(43(46,47)24-56)55-18-14-25(15-19-55)39(58)51-28-6-8-29(9-7-28)52-42-49-23-33(45)38(54-42)27-4-1-3-26(21-27)31-5-2-17-48-40(31)59/h1-5,10,12,17,21-23,25,28-29,34,36,42,50,52,54H,6-9,11,13-16,18-20,24H2,(H,48,59)(H,51,58)(H,53,57,60).

What are the key properties of 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide?

1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 831.92 g/mol, XLogP of 4.64, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-N-[4-[[5-fluoro-6-[3-(2-oxo-1H-pyridin-3-yl)phenyl]-1,2-dihydropyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 172592447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).