5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide

C42H44F2N8O8 — CID 171346677

About 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 171346677) has the molecular formula C42H44F2N8O8 and a molecular weight of 826.86 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 171346677
• Molecular Formula: C42H44F2N8O8
• Molecular Weight: 826.86 g/mol
• Exact Mass: 826.33
• IUPAC Name: 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)COCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c1N
• InChI: InChI=1S/C42H44F2N8O8/c43-25-12-16-32(29(44)21-25)60-27-13-10-24(11-14-27)37-36(39(46)55)38(45)52(49-37)26-7-6-19-50(22-26)34(54)23-59-20-4-2-1-3-18-47-30-9-5-8-28-35(30)42(58)51(41(28)57)31-15-17-33(53)48-40(31)56/h5,8-14,16,21,26,31,47H,1-4,6-7,15,17-20,22-23,45H2,(H2,46,55)(H,48,53,56)/t26-,31?/m1/s1
• InChIKey: FDBXTEGPZWDOGR-SYQKMTEESA-N
• XLogP: 4.56
• TPSA: 221.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.86
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
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 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 171346677) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)COCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c1N.

What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is FDBXTEGPZWDOGR-SYQKMTEESA-N. The full InChI is InChI=1S/C42H44F2N8O8/c43-25-12-16-32(29(44)21-25)60-27-13-10-24(11-14-27)37-36(39(46)55)38(45)52(49-37)26-7-6-19-50(22-26)34(54)23-59-20-4-2-1-3-18-47-30-9-5-8-28-35(30)42(58)51(41(28)57)31-15-17-33(53)48-40(31)56/h5,8-14,16,21,26,31,47H,1-4,6-7,15,17-20,22-23,45H2,(H2,46,55)(H,48,53,56)/t26-,31?/m1/s1.

What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 826.86 g/mol, XLogP of 4.56, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexoxy]acetyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 171346677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).