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

C42H45ClFN9O6 — CID 155218804

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 155218804) has the molecular formula C42H45ClFN9O6 and a molecular weight of 826.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 155218804
• Molecular Formula: C42H45ClFN9O6
• Molecular Weight: 826.33 g/mol
• Exact Mass: 825.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(Nc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C42H45ClFN9O6/c43-32-17-29(4-1-25(32)20-45)59-28-5-2-26(3-6-28)49-39(55)35-21-47-37(22-46-35)52-15-9-24(10-16-52)23-51-13-11-27(12-14-51)48-34-19-31-30(18-33(34)44)41(57)53(42(31)58)36-7-8-38(54)50-40(36)56/h1,4,17-19,21-22,24,26-28,36,48H,2-3,5-16,23H2,(H,49,55)(H,50,54,56)
• InChIKey: SYGSOODHFQBYJN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 189.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.33
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
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-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 155218804) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(Nc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1Cl.

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

The InChIKey is SYGSOODHFQBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN9O6/c43-32-17-29(4-1-25(32)20-45)59-28-5-2-26(3-6-28)49-39(55)35-21-47-37(22-46-35)52-15-9-24(10-16-52)23-51-13-11-27(12-14-51)48-34-19-31-30(18-33(34)44)41(57)53(42(31)58)36-7-8-38(54)50-40(36)56/h1,4,17-19,21-22,24,26-28,36,48H,2-3,5-16,23H2,(H,49,55)(H,50,54,56).

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 826.33 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 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-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).