N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide

C39H36F2N8O7 — CID 138728677

About N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 138728677) has the molecular formula C39H36F2N8O7 and a molecular weight of 766.76 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
• PubChem CID: 138728677
• Molecular Formula: C39H36F2N8O7
• Molecular Weight: 766.76 g/mol
• Exact Mass: 766.27
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
• SMILES: CN(CCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(F)F)n2)cc1
• InChI: InChI=1S/C39H36F2N8O7/c1-47(16-18-55-17-2-3-23-6-9-27-28(19-23)39(54)49(38(27)53)31-10-11-32(50)45-36(31)52)20-24-4-7-26(8-5-24)48-21-29(33(46-48)34(40)41)43-35(51)30-22-56-37(44-30)25-12-14-42-15-13-25/h4-9,12-15,19,21-22,31,34H,2-3,10-11,16-18,20H2,1H3,(H,43,51)(H,45,50,52)
• InChIKey: DFIWEJOLNOIGEU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide (CID 138728677) is N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide is CN(CCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(F)F)n2)cc1.

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

The InChIKey is DFIWEJOLNOIGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N8O7/c1-47(16-18-55-17-2-3-23-6-9-27-28(19-23)39(54)49(38(27)53)31-10-11-32(50)45-36(31)52)20-24-4-7-26(8-5-24)48-21-29(33(46-48)34(40)41)43-35(51)30-22-56-37(44-30)25-12-14-42-15-13-25/h4-9,12-15,19,21-22,31,34H,2-3,10-11,16-18,20H2,1H3,(H,43,51)(H,45,50,52).

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

N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 766.76 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).