N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H57F2N11O6 — CID 166733851

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166733851) has the molecular formula C45H57F2N11O6 and a molecular weight of 886.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166733851
• Molecular Formula: C45H57F2N11O6
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N[C@@H]8CCCC[C@H]8O)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C45H57F2N11O6/c1-54-40-28(6-4-9-34(40)58(45(54)63)35-15-16-38(60)52-44(35)62)7-5-23-64-30-17-20-55(21-18-30)25-27-11-13-29(14-12-27)57-26-33(39(53-57)41(46)47)50-43(61)31-24-48-56-22-19-37(51-42(31)56)49-32-8-2-3-10-36(32)59/h4,6,9,19,22,24,26-27,29-30,32,35-36,41,59H,2-3,5,7-8,10-18,20-21,23,25H2,1H3,(H,49,51)(H,50,61)(H,52,60,62)/t27?,29?,32-,35?,36-/m1/s1
• InChIKey: LLROKXOTPIYHAY-BZEGYMIDSA-N
• XLogP: 5.31
• TPSA: 194.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166733851) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N[C@@H]8CCCC[C@H]8O)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LLROKXOTPIYHAY-BZEGYMIDSA-N. The full InChI is InChI=1S/C45H57F2N11O6/c1-54-40-28(6-4-9-34(40)58(45(54)63)35-15-16-38(60)52-44(35)62)7-5-23-64-30-17-20-55(21-18-30)25-27-11-13-29(14-12-27)57-26-33(39(53-57)41(46)47)50-43(61)31-24-48-56-22-19-37(51-42(31)56)49-32-8-2-3-10-36(32)59/h4,6,9,19,22,24,26-27,29-30,32,35-36,41,59H,2-3,5,7-8,10-18,20-21,23,25H2,1H3,(H,49,51)(H,50,61)(H,52,60,62)/t27?,29?,32-,35?,36-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 886.02 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166733851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).