5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C42H42Cl2F2N8O5 — CID 170157843

About 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 170157843) has the molecular formula C42H42Cl2F2N8O5 and a molecular weight of 847.75 g/mol. Its IUPAC name is 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 170157843
• Molecular Formula: C42H42Cl2F2N8O5
• Molecular Weight: 847.75 g/mol
• Exact Mass: 846.26
• IUPAC Name: 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCC(CN4CC5CCC4CN5c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C42H42Cl2F2N8O5/c1-21(37-30(43)8-9-31(45)38(37)44)59-35-12-23(15-48-39(35)47)24-16-49-53(18-24)25-4-2-22(3-5-25)17-51-19-27-7-6-26(51)20-52(27)34-14-29-28(13-32(34)46)41(57)54(42(29)58)33-10-11-36(55)50-40(33)56/h8-9,12-16,18,21-22,25-27,33H,2-7,10-11,17,19-20H2,1H3,(H2,47,48)(H,50,55,56)
• InChIKey: APOVNZOZRZEVBN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 155.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.75
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 170157843) is 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is CC(Oc1cc(-c2cnn(C3CCC(CN4CC5CCC4CN5c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is APOVNZOZRZEVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2F2N8O5/c1-21(37-30(43)8-9-31(45)38(37)44)59-35-12-23(15-48-39(35)47)24-16-49-53(18-24)25-4-2-22(3-5-25)17-51-19-27-7-6-26(51)20-52(27)34-14-29-28(13-32(34)46)41(57)54(42(29)58)33-10-11-36(55)50-40(33)56/h8-9,12-16,18,21-22,25-27,33H,2-7,10-11,17,19-20H2,1H3,(H2,47,48)(H,50,55,56).

What are the key properties of 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 847.75 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170157843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).