N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C39H33F5N10O6 — CID 168872488

About N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 168872488) has the molecular formula C39H33F5N10O6 and a molecular weight of 832.75 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 168872488
• Molecular Formula: C39H33F5N10O6
• Molecular Weight: 832.75 g/mol
• Exact Mass: 832.25
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CCN(c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC(F)(F)F)c8)n7)c(C(F)F)n6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C39H33F5N10O6/c40-33(41)32-27(47-34(56)28-19-60-36(48-28)22-9-10-45-30(16-22)46-20-39(42,43)44)18-53(50-32)24-4-2-23(3-5-24)52-13-11-51(12-14-52)17-21-1-6-25-26(15-21)38(59)54(37(25)58)29-7-8-31(55)49-35(29)57/h1-6,9-10,15-16,18-19,29,33H,7-8,11-14,17,20H2,(H,45,46)(H,47,56)(H,49,55,57)
• InChIKey: WNICBPQIHNKCKB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 187.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.75
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 168872488) is N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3ccc(CN4CCN(c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC(F)(F)F)c8)n7)c(C(F)F)n6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is WNICBPQIHNKCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F5N10O6/c40-33(41)32-27(47-34(56)28-19-60-36(48-28)22-9-10-45-30(16-22)46-20-39(42,43)44)18-53(50-32)24-4-2-23(3-5-24)52-13-11-51(12-14-52)17-21-1-6-25-26(15-21)38(59)54(37(25)58)29-7-8-31(55)49-35(29)57/h1-6,9-10,15-16,18-19,29,33H,7-8,11-14,17,20H2,(H,45,46)(H,47,56)(H,49,55,57).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 832.75 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 168872488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).