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

C42H52F2N12O4 — CID 170378978

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

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170378978) has the molecular formula C42H52F2N12O4 and a molecular weight of 826.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170378978
• Molecular Formula: C42H52F2N12O4
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC(C)(C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C42H52F2N12O4/c1-42(2)23-53(24-42)33-16-19-54-38(47-33)28(20-45-54)39(58)46-29-22-55(49-35(29)37(43)44)27-10-8-25(9-11-27)21-50(3)26-14-17-52(18-15-26)30-6-5-7-31-36(30)51(4)41(60)56(31)32-12-13-34(57)48-40(32)59/h5-7,16,19-20,22,25-27,32,37H,8-15,17-18,21,23-24H2,1-4H3,(H,46,58)(H,48,57,59)
• InChIKey: IJSWVAZNQRYJND-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 159.93 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	826.95
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170378978) is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC(C)(C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

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

The InChIKey is IJSWVAZNQRYJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F2N12O4/c1-42(2)23-53(24-42)33-16-19-54-38(47-33)28(20-45-54)39(58)46-29-22-55(49-35(29)37(43)44)27-10-8-25(9-11-27)21-50(3)26-14-17-52(18-15-26)30-6-5-7-31-36(30)51(4)41(60)56(31)32-12-13-34(57)48-40(32)59/h5-7,16,19-20,22,25-27,32,37H,8-15,17-18,21,23-24H2,1-4H3,(H,46,58)(H,48,57,59).

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

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 826.95 g/mol, XLogP of 4.93, 10 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-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(3,3-dimethylazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170378978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).