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

C43H48Cl2FN9O5 — CID 175166538

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

4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175166538) has the molecular formula C43H48Cl2FN9O5 and a molecular weight of 860.82 g/mol. Its IUPAC name is 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175166538
• Molecular Formula: C43H48Cl2FN9O5
• Molecular Weight: 860.82 g/mol
• Exact Mass: 859.31
• IUPAC Name: 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(CCCCCN4CC(CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C43H48Cl2FN9O5/c1-25(37-31(44)8-9-32(46)39(37)45)60-35-18-27(20-49-40(35)47)28-21-50-54(24-28)29-12-16-52(17-13-29)14-3-2-4-15-53-22-26(23-53)19-48-33-7-5-6-30-38(33)43(59)55(42(30)58)34-10-11-36(56)51-41(34)57/h5-9,18,20-21,24-26,29,34,48H,2-4,10-17,19,22-23H2,1H3,(H2,47,49)(H,51,56,57)
• InChIKey: XCTWLSFUZHSXTJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.82
LogP ≤ 5	6.37
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-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175166538) is 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(Oc1cc(-c2cnn(C3CCN(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-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XCTWLSFUZHSXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48Cl2FN9O5/c1-25(37-31(44)8-9-32(46)39(37)45)60-35-18-27(20-49-40(35)47)28-21-50-54(24-28)29-12-16-52(17-13-29)14-3-2-4-15-53-22-26(23-53)19-48-33-7-5-6-30-38(33)43(59)55(42(30)58)34-10-11-36(56)51-41(34)57/h5-9,18,20-21,24-26,29,34,48H,2-4,10-17,19,22-23H2,1H3,(H2,47,49)(H,51,56,57).

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

4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 860.82 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[5-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]pentyl]azetidin-3-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175166538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).