N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H54F2N12O5 — CID 166733716

About N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166733716) has the molecular formula C42H54F2N12O5 and a molecular weight of 844.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166733716
• Molecular Formula: C42H54F2N12O5
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCNCC5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C42H54F2N12O5/c1-51(18-5-23-61-22-4-7-28-6-3-8-32-37(28)52(2)42(60)56(32)33-13-14-35(57)49-41(33)59)25-27-9-11-29(12-10-27)55-26-31(36(50-55)38(43)44)47-40(58)30-24-46-54-19-15-34(48-39(30)54)53-20-16-45-17-21-53/h3,6,8,15,19,24,26-27,29,33,38,45H,4-5,7,9-14,16-18,20-23,25H2,1-2H3,(H,47,58)(H,49,57,59)
• InChIKey: JRIMCBDHDPCIQH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 177.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166733716) is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCNCC5)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JRIMCBDHDPCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N12O5/c1-51(18-5-23-61-22-4-7-28-6-3-8-32-37(28)52(2)42(60)56(32)33-13-14-35(57)49-41(33)59)25-27-9-11-29(12-10-27)55-26-31(36(50-55)38(43)44)47-40(58)30-24-46-54-19-15-34(48-39(30)54)53-20-16-45-17-21-53/h3,6,8,15,19,24,26-27,29,33,38,45H,4-5,7,9-14,16-18,20-23,25H2,1-2H3,(H,47,58)(H,49,57,59).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 844.97 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166733716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).