5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H42FN11O5 — CID 171094221

About 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171094221) has the molecular formula C41H42FN11O5 and a molecular weight of 787.86 g/mol. Its IUPAC name is 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171094221
• Molecular Formula: C41H42FN11O5
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.34
• IUPAC Name: 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
• InChI: InChI=1S/C41H42FN11O5/c1-24(32-19-27(42)2-5-34(32)53-45-12-13-46-53)58-36-18-25(21-44-38(36)43)26-22-47-51(23-26)29-10-16-49(17-11-29)28-8-14-50(15-9-28)30-3-4-31-33(20-30)41(57)52(40(31)56)35-6-7-37(54)48-39(35)55/h2-5,12-13,18-24,28-29,35H,6-11,14-17H2,1H3,(H2,43,44)(H,48,54,55)/t24-,35?/m1/s1
• InChIKey: XIKFDAVXEYQTKC-YAYCPNDQSA-N
• XLogP: 4.09
• TPSA: 186.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171094221) is 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1.

What is the InChIKey of 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

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

What are the key properties of 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 787.86 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171094221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).