3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H55F4N11O6 — CID 157480124

About 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 157480124) has the molecular formula C47H55F4N11O6 and a molecular weight of 946.02 g/mol. Its IUPAC name is 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 157480124
• Molecular Formula: C47H55F4N11O6
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.43
• IUPAC Name: 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(CC(=O)c6cnn7ccc(N8C(=O)N[C@@H]9[C@H]8CCCC9(F)F)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C47H55F4N11O6/c1-57-40-28(5-2-7-33(40)61(46(57)67)35-13-14-38(64)54-44(35)65)6-4-22-68-31-15-19-58(20-16-31)25-27-9-11-30(12-10-27)60-26-29(39(56-60)42(48)49)23-36(63)32-24-52-59-21-17-37(53-43(32)59)62-34-8-3-18-47(50,51)41(34)55-45(62)66/h2,5,7,17,21,24,26-27,30-31,34-35,41-42H,3-4,6,8-16,18-20,22-23,25H2,1H3,(H,55,66)(H,54,64,65)/t27?,30?,34-,35?,41-/m1/s1
• InChIKey: BWBIUGGQSSWVDL-ORKILQBPSA-N
• XLogP: 5.85
• TPSA: 182.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 157480124) is 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(CC(=O)c6cnn7ccc(N8C(=O)N[C@@H]9[C@H]8CCCC9(F)F)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BWBIUGGQSSWVDL-ORKILQBPSA-N. The full InChI is InChI=1S/C47H55F4N11O6/c1-57-40-28(5-2-7-33(40)61(46(57)67)35-13-14-38(64)54-44(35)65)6-4-22-68-31-15-19-58(20-16-31)25-27-9-11-30(12-10-27)60-26-29(39(56-60)42(48)49)23-36(63)32-24-52-59-21-17-37(53-43(32)59)62-34-8-3-18-47(50,51)41(34)55-45(62)66/h2,5,7,17,21,24,26-27,30-31,34-35,41-42H,3-4,6,8-16,18-20,22-23,25H2,1H3,(H,55,66)(H,54,64,65)/t27?,30?,34-,35?,41-/m1/s1.

What are the key properties of 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 946.02 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[[4-[4-[2-[5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 157480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).