5-[5-[[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C41H40Cl2F2N8O5 — CID 170157643

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[2.2.1]heptan-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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 170157643) has the molecular formula C41H40Cl2F2N8O5 and a molecular weight of 833.72 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[2.2.1]heptan-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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 170157643
• Molecular Formula: C41H40Cl2F2N8O5
• Molecular Weight: 833.72 g/mol
• Exact Mass: 832.25
• 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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: CC(Oc1cc(-c2cnn(C3CCC(CN4CC5CC4CN5c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C41H40Cl2F2N8O5/c1-20(36-29(42)6-7-30(44)37(36)43)58-34-10-22(14-47-38(34)46)23-15-48-52(17-23)24-4-2-21(3-5-24)16-50-18-26-11-25(50)19-51(26)33-13-28-27(12-31(33)45)40(56)53(41(28)57)32-8-9-35(54)49-39(32)55/h6-7,10,12-15,17,20-21,24-26,32H,2-5,8-9,11,16,18-19H2,1H3,(H2,46,47)(H,49,54,55)
• InChIKey: MKCJWODNIOFNJL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 155.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.72
LogP ≤ 5	6.35
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[2.2.1]heptan-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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 170157643) 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[2.2.1]heptan-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[2.2.1]heptan-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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is CC(Oc1cc(-c2cnn(C3CCC(CN4CC5CC4CN5c4cc5c(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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is MKCJWODNIOFNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Cl2F2N8O5/c1-20(36-29(42)6-7-30(44)37(36)43)58-34-10-22(14-47-38(34)46)23-15-48-52(17-23)24-4-2-21(3-5-24)16-50-18-26-11-25(50)19-51(26)33-13-28-27(12-31(33)45)40(56)53(41(28)57)32-8-9-35(54)49-39(32)55/h6-7,10,12-15,17,20-21,24-26,32H,2-5,8-9,11,16,18-19H2,1H3,(H2,46,47)(H,49,54,55).

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[2.2.1]heptan-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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 833.72 g/mol, XLogP of 6.35, 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[2.2.1]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170157643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).