4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H48Cl2FN9O6 — CID 175163781

About 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175163781) has the molecular formula C44H48Cl2FN9O6 and a molecular weight of 888.83 g/mol. Its IUPAC name is 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175163781
• Molecular Formula: C44H48Cl2FN9O6
• Molecular Weight: 888.83 g/mol
• Exact Mass: 887.31
• IUPAC Name: 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C44H48Cl2FN9O6/c1-25(38-31(45)9-10-32(47)40(38)46)62-35-18-27(20-50-41(35)48)28-21-51-55(24-28)29-13-16-54(17-14-29)37(58)8-3-2-4-15-53-22-26(23-53)19-49-33-7-5-6-30-39(33)44(61)56(43(30)60)34-11-12-36(57)52-42(34)59/h5-7,9-10,18,20-21,24-26,29,34,49H,2-4,8,11-17,19,22-23H2,1H3,(H2,48,50)(H,52,57,59)
• InChIKey: TVUKESBRUJRHRI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175163781) is 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TVUKESBRUJRHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48Cl2FN9O6/c1-25(38-31(45)9-10-32(47)40(38)46)62-35-18-27(20-50-41(35)48)28-21-51-55(24-28)29-13-16-54(17-14-29)37(58)8-3-2-4-15-53-22-26(23-53)19-49-33-7-5-6-30-39(33)44(61)56(43(30)60)34-11-12-36(57)52-42(34)59/h5-7,9-10,18,20-21,24-26,29,34,49H,2-4,8,11-17,19,22-23H2,1H3,(H2,48,50)(H,52,57,59).

What are the key properties of 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 888.83 g/mol, XLogP of 6.28, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).