2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C45H48F2N8O6 — CID 159910356

About 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159910356) has the molecular formula C45H48F2N8O6 and a molecular weight of 834.92 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 159910356
• Molecular Formula: C45H48F2N8O6
• Molecular Weight: 834.92 g/mol
• Exact Mass: 834.37
• IUPAC Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(CCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21
• InChI: InChI=1S/C45H48F2N8O6/c1-53-38-24-30(13-17-36(38)55(45(53)59)37-18-19-39(56)51-43(37)58)7-3-5-23-60-22-4-2-6-28-11-15-33(16-12-28)54-26-34(40(52-54)41(46)47)49-42(57)35-27-61-44(50-35)31-20-21-48-32(25-31)14-10-29-8-9-29/h11-13,15-17,20-21,24-27,29,37,41H,2-10,14,18-19,22-23H2,1H3,(H,49,57)(H,51,56,58)
• InChIKey: NXCLVUCOFVLWNU-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 168.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.92
LogP ≤ 5	7.45
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 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159910356) is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(CCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21.

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

The InChIKey is NXCLVUCOFVLWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N8O6/c1-53-38-24-30(13-17-36(38)55(45(53)59)37-18-19-39(56)51-43(37)58)7-3-5-23-60-22-4-2-6-28-11-15-33(16-12-28)54-26-34(40(52-54)41(46)47)49-42(57)35-27-61-44(50-35)31-20-21-48-32(25-31)14-10-29-8-9-29/h11-13,15-17,20-21,24-27,29,37,41H,2-10,14,18-19,22-23H2,1H3,(H,49,57)(H,51,56,58).

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

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 834.92 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159910356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).