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]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H52F2N12O4 — CID 170378993

About 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]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170378993) has the molecular formula C44H52F2N12O4 and a molecular weight of 850.98 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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170378993
• Molecular Formula: C44H52F2N12O4
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.42
• IUPAC Name: 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]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCN(CC#Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)CC1
• InChI: InChI=1S/C44H52F2N12O4/c1-28-14-18-55(19-15-28)36-16-20-56-41(49-36)32(25-47-56)42(60)48-33-27-57(51-38(33)40(45)46)31-10-8-29(9-11-31)26-54-23-21-53(22-24-54)17-4-6-30-5-3-7-34-39(30)52(2)44(62)58(34)35-12-13-37(59)50-43(35)61/h3,5,7,16,20,25,27-29,31,35,40H,8-15,17-19,21-24,26H2,1-2H3,(H,48,60)(H,50,59,61)
• InChIKey: BXDHKOZKXUJPGA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 159.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	4.38
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 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]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170378993) is 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]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCN(CC#Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)CC1.

What is the InChIKey of 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]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BXDHKOZKXUJPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N12O4/c1-28-14-18-55(19-15-28)36-16-20-56-41(49-36)32(25-47-56)42(60)48-33-27-57(51-38(33)40(45)46)31-10-8-29(9-11-31)26-54-23-21-53(22-24-54)17-4-6-30-5-3-7-34-39(30)52(2)44(62)58(34)35-12-13-37(59)50-43(35)61/h3,5,7,16,20,25,27-29,31,35,40H,8-15,17-19,21-24,26H2,1-2H3,(H,48,60)(H,50,59,61).

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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 850.98 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170378993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).