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

C43H50F2N12O5 — CID 170084632

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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170084632) has the molecular formula C43H50F2N12O5 and a molecular weight of 852.95 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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170084632
• Molecular Formula: C43H50F2N12O5
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.40
• 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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCN(CC#Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)CCO1
• InChI: InChI=1S/C43H50F2N12O5/c1-27-24-54(21-22-62-27)35-14-16-55-40(48-35)31(23-46-55)41(59)47-32-26-56(50-37(32)39(44)45)30-10-8-28(9-11-30)25-53-19-17-52(18-20-53)15-4-6-29-5-3-7-33-38(29)51(2)43(61)57(33)34-12-13-36(58)49-42(34)60/h3,5,7,14,16,23,26-28,30,34,39H,8-13,15,17-22,24-25H2,1-2H3,(H,47,59)(H,49,58,60)
• InChIKey: DGDKYAXGGWERQJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170084632) 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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCN(CC#Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)CCO1.

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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DGDKYAXGGWERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F2N12O5/c1-27-24-54(21-22-62-27)35-14-16-55-40(48-35)31(23-46-55)41(59)47-32-26-56(50-37(32)39(44)45)30-10-8-28(9-11-30)25-53-19-17-52(18-20-53)15-4-6-29-5-3-7-33-38(29)51(2)43(61)57(33)34-12-13-36(58)49-42(34)60/h3,5,7,14,16,23,26-28,30,34,39H,8-13,15,17-22,24-25H2,1-2H3,(H,47,59)(H,49,58,60).

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-(2-methylmorpholin-4-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-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 852.95 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 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]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-methylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170084632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).