2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C52H55F2N9O12 — CID 159949576

About 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159949576) has the molecular formula C52H55F2N9O12 and a molecular weight of 1036.06 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 159949576
• Molecular Formula: C52H55F2N9O12
• Molecular Weight: 1036.06 g/mol
• Exact Mass: 1035.39
• IUPAC Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCOCC(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C52H55F2N9O12/c53-46(54)45-38(57-47(67)39-28-75-50(58-39)33-16-17-55-34(23-33)11-8-30-6-7-30)27-62(60-45)35-12-9-31(10-13-35)25-56-48(68)41-24-36(64)26-61(41)43(66)29-74-22-21-73-20-19-72-18-2-4-32-3-1-5-37-44(32)52(71)63(51(37)70)40-14-15-42(65)59-49(40)69/h1,3,5,9-10,12-13,16-17,23,27-28,30,36,40-41,46,64H,2,4,6-8,11,14-15,18-22,24-26,29H2,(H,56,68)(H,57,67)(H,59,65,69)/t36-,40?,41+/m1/s1
• InChIKey: OBXWRKITGCZFPQ-YWDJZVLQSA-N
• XLogP: 4.12
• TPSA: 266.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.06
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159949576) is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]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-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCOCC(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is OBXWRKITGCZFPQ-YWDJZVLQSA-N. The full InChI is InChI=1S/C52H55F2N9O12/c53-46(54)45-38(57-47(67)39-28-75-50(58-39)33-16-17-55-34(23-33)11-8-30-6-7-30)27-62(60-45)35-12-9-31(10-13-35)25-56-48(68)41-24-36(64)26-61(41)43(66)29-74-22-21-73-20-19-72-18-2-4-32-3-1-5-37-44(32)52(71)63(51(37)70)40-14-15-42(65)59-49(40)69/h1,3,5,9-10,12-13,16-17,23,27-28,30,36,40-41,46,64H,2,4,6-8,11,14-15,18-22,24-26,29H2,(H,56,68)(H,57,67)(H,59,65,69)/t36-,40?,41+/m1/s1.

What are the key properties of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 1036.06 g/mol, XLogP of 4.12, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S,4R)-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159949576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).