3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile

C51H59ClFN9O5 — CID 163378357

About 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile (PubChem CID 163378357) has the molecular formula C51H59ClFN9O5 and a molecular weight of 932.54 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile
• PubChem CID: 163378357
• Molecular Formula: C51H59ClFN9O5
• Molecular Weight: 932.54 g/mol
• Exact Mass: 931.43
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile
• SMILES: COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCC(C6CCN(c7cc8c(cc7F)n(C7CCC(=O)NC7=O)c(=O)n8C)CC6)CC5)CC4)n3)cc2)cc1C#N
• InChI: InChI=1S/C51H59ClFN9O5/c1-51(2,37-25-35(29-54)47(66-4)40(52)26-37)36-5-7-39(8-6-36)67-31-38-11-18-55-49(56-38)61-21-12-32(13-22-61)30-59-19-14-33(15-20-59)34-16-23-60(24-17-34)43-28-44-45(27-41(43)53)62(50(65)58(44)3)42-9-10-46(63)57-48(42)64/h5-8,11,18,25-28,32-34,42H,9-10,12-17,19-24,30-31H2,1-4H3,(H,57,63,64)
• InChIKey: KTHCZXUZILEECT-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 150.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.54
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile (CID 163378357) is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile is COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCC(C6CCN(c7cc8c(cc7F)n(C7CCC(=O)NC7=O)c(=O)n8C)CC6)CC5)CC4)n3)cc2)cc1C#N.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The InChIKey is KTHCZXUZILEECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59ClFN9O5/c1-51(2,37-25-35(29-54)47(66-4)40(52)26-37)36-5-7-39(8-6-36)67-31-38-11-18-55-49(56-38)61-21-12-32(13-22-61)30-59-19-14-33(15-20-59)34-16-23-60(24-17-34)43-28-44-45(27-41(43)53)62(50(65)58(44)3)42-9-10-46(63)57-48(42)64/h5-8,11,18,25-28,32-34,42H,9-10,12-17,19-24,30-31H2,1-4H3,(H,57,63,64).

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile has a molecular weight of 932.54 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 163378357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).