N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide

C43H45ClFN9O6 — CID 155219314

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide (PubChem CID 155219314) has the molecular formula C43H45ClFN9O6 and a molecular weight of 838.34 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide
• PubChem CID: 155219314
• Molecular Formula: C43H45ClFN9O6
• Molecular Weight: 838.34 g/mol
• Exact Mass: 837.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CC5CN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5C4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C43H45ClFN9O6/c44-33-13-30(4-1-25(33)16-46)60-29-5-2-28(3-6-29)49-40(56)35-17-48-38(18-47-35)53-22-26-20-51(21-27(26)23-53)19-24-9-11-52(12-10-24)37-15-32-31(14-34(37)45)42(58)54(43(32)59)36-7-8-39(55)50-41(36)57/h1,4,13-15,17-18,24,26-29,36H,2-3,5-12,19-23H2,(H,49,56)(H,50,55,57)
• InChIKey: MNTVQZYWJAJRML-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 181.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide (CID 155219314) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CC5CN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5C4)cn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide?

The InChIKey is MNTVQZYWJAJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClFN9O6/c44-33-13-30(4-1-25(33)16-46)60-29-5-2-28(3-6-29)49-40(56)35-17-48-38(18-47-35)53-22-26-20-51(21-27(26)23-53)19-24-9-11-52(12-10-24)37-15-32-31(14-34(37)45)42(58)54(43(32)59)36-7-8-39(55)50-41(36)57/h1,4,13-15,17-18,24,26-29,36H,2-3,5-12,19-23H2,(H,49,56)(H,50,55,57).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide has a molecular weight of 838.34 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155219314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).