3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H46FN11O4 — CID 172576077

About 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 172576077) has the molecular formula C44H46FN11O4 and a molecular weight of 811.92 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 172576077
• Molecular Formula: C44H46FN11O4
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.37
• IUPAC Name: 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cc(N3CCN(CCC4CCN(c5ccc(Nc6ccc(-c7cnc8cc(F)ccn78)c7c6C(=O)NC7)nc5)CC4)CC3)ccc21
• InChI: InChI=1S/C44H46FN11O4/c1-51-34-6-2-29(23-36(34)56(44(51)60)35-7-9-40(57)50-42(35)58)54-20-18-52(19-21-54)14-10-27-11-15-53(16-12-27)30-3-8-38(46-24-30)49-33-5-4-31(32-25-48-43(59)41(32)33)37-26-47-39-22-28(45)13-17-55(37)39/h2-6,8,13,17,22-24,26-27,35H,7,9-12,14-16,18-21,25H2,1H3,(H,46,49)(H,48,59)(H,50,57,58)
• InChIKey: XHTNPXTVISEANO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 154.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 172576077) is 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cc(N3CCN(CCC4CCN(c5ccc(Nc6ccc(-c7cnc8cc(F)ccn78)c7c6C(=O)NC7)nc5)CC4)CC3)ccc21.

What is the InChIKey of 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XHTNPXTVISEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN11O4/c1-51-34-6-2-29(23-36(34)56(44(51)60)35-7-9-40(57)50-42(35)58)54-20-18-52(19-21-54)14-10-27-11-15-53(16-12-27)30-3-8-38(46-24-30)49-33-5-4-31(32-25-48-43(59)41(32)33)37-26-47-39-22-28(45)13-17-55(37)39/h2-6,8,13,17,22-24,26-27,35H,7,9-12,14-16,18-21,25H2,1H3,(H,46,49)(H,48,59)(H,50,57,58).

What are the key properties of 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 811.92 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[1-[6-[[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1,2-dihydroisoindol-4-yl]amino]-3-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 172576077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).