5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H47F2N11O5 — CID 170378945

About 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170378945) has the molecular formula C42H47F2N11O5 and a molecular weight of 823.91 g/mol. Its IUPAC name is 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170378945
• Molecular Formula: C42H47F2N11O5
• Molecular Weight: 823.91 g/mol
• Exact Mass: 823.37
• IUPAC Name: 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(OC8CCC8)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C42H47F2N11O5/c1-50-37-27(5-2-9-32(37)55(42(50)59)33-14-15-34(56)47-41(33)58)6-4-17-51-19-21-52(22-20-51)24-26-10-12-28(13-11-26)54-25-31(36(49-54)38(43)44)46-40(57)30-23-45-53-18-16-35(48-39(30)53)60-29-7-3-8-29/h2,5,9,16,18,23,25-26,28-29,33,38H,3,7-8,10-15,17,19-22,24H2,1H3,(H,46,57)(H,47,56,58)
• InChIKey: URKKATIBGAJIED-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 165.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170378945) is 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(OC8CCC8)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is URKKATIBGAJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N11O5/c1-50-37-27(5-2-9-32(37)55(42(50)59)33-14-15-34(56)47-41(33)58)6-4-17-51-19-21-52(22-20-51)24-26-10-12-28(13-11-26)54-25-31(36(49-54)38(43)44)46-40(57)30-23-45-53-18-16-35(48-39(30)53)60-29-7-3-8-29/h2,5,9,16,18,23,25-26,28-29,33,38H,3,7-8,10-15,17,19-22,24H2,1H3,(H,46,57)(H,47,56,58).

What are the key properties of 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 823.91 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyloxy-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170378945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).