5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H42FN11O5 — CID 171094135

About 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171094135) has the molecular formula C41H42FN11O5 and a molecular weight of 787.86 g/mol. Its IUPAC name is 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171094135
• Molecular Formula: C41H42FN11O5
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.34
• IUPAC Name: 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@@H](Oc1cc(-c2nc[nH]c2CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cnc1N)c1cc(F)ccc1-n1cccn1
• InChI: InChI=1S/C41H42FN11O5/c1-24(30-16-27(42)3-6-33(30)52-10-2-9-47-52)58-35-15-26(18-44-38(35)43)37-32(45-23-46-37)22-50-13-11-49(12-14-50)19-25-20-51(21-25)28-4-5-29-31(17-28)41(57)53(40(29)56)34-7-8-36(54)48-39(34)55/h2-6,9-10,15-18,23-25,34H,7-8,11-14,19-22H2,1H3,(H2,43,44)(H,45,46)(H,48,54,55)/t24-,34?/m1/s1
• InChIKey: PWEBYPBBDQIFGR-CPPKSAKYSA-N
• XLogP: 3.17
• TPSA: 187.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171094135) is 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@H](Oc1cc(-c2nc[nH]c2CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cnc1N)c1cc(F)ccc1-n1cccn1.

What is the InChIKey of 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PWEBYPBBDQIFGR-CPPKSAKYSA-N. The full InChI is InChI=1S/C41H42FN11O5/c1-24(30-16-27(42)3-6-33(30)52-10-2-9-47-52)58-35-15-26(18-44-38(35)43)37-32(45-23-46-37)22-50-13-11-49(12-14-50)19-25-20-51(21-25)28-4-5-29-31(17-28)41(57)53(40(29)56)34-7-8-36(54)48-39(34)55/h2-6,9-10,15-18,23-25,34H,7-8,11-14,19-22H2,1H3,(H2,43,44)(H,45,46)(H,48,54,55)/t24-,34?/m1/s1.

What are the key properties of 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 787.86 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[[4-[6-amino-5-[(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]-3-pyridinyl]-1H-imidazol-5-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171094135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).