2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide

C42H43ClFN9O6 — CID 177076921

About 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide

2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide (PubChem CID 177076921) has the molecular formula C42H43ClFN9O6 and a molecular weight of 824.31 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide
• PubChem CID: 177076921
• Molecular Formula: C42H43ClFN9O6
• Molecular Weight: 824.31 g/mol
• Exact Mass: 823.30
• IUPAC Name: 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4C[C@H]5CC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@H]5C4)nc3)CC2)cc1Cl
• InChI: InChI=1S/C42H43ClFN9O6/c43-33-15-30(4-1-23(33)18-45)59-29-5-2-27(3-6-29)48-38(55)26-19-46-42(47-20-26)52-21-24-13-28(14-25(24)22-52)50-9-11-51(12-10-50)36-17-32-31(16-34(36)44)40(57)53(41(32)58)35-7-8-37(54)49-39(35)56/h1,4,15-17,19-20,24-25,27-29,35H,2-3,5-14,21-22H2,(H,48,55)(H,49,54,56)/t24-,25+,27?,28?,29?,35?
• InChIKey: HBNFRSJTDYFLGL-BGBLUDCUSA-N
• XLogP: 3.70
• TPSA: 181.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.31
LogP ≤ 5	3.70
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 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide (CID 177076921) is 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4C[C@H]5CC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@H]5C4)nc3)CC2)cc1Cl.

What is the InChIKey of 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide?

The InChIKey is HBNFRSJTDYFLGL-BGBLUDCUSA-N. The full InChI is InChI=1S/C42H43ClFN9O6/c43-33-15-30(4-1-23(33)18-45)59-29-5-2-27(3-6-29)48-38(55)26-19-46-42(47-20-26)52-21-24-13-28(14-25(24)22-52)50-9-11-51(12-10-50)36-17-32-31(16-34(36)44)40(57)53(41(32)58)35-7-8-37(54)49-39(35)56/h1,4,15-17,19-20,24-25,27-29,35H,2-3,5-14,21-22H2,(H,48,55)(H,49,54,56)/t24-,25+,27?,28?,29?,35?.

What are the key properties of 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide?

2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide has a molecular weight of 824.31 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177076921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).