N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H53F2N13O6 — CID 170379265

About N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170379265) has the molecular formula C44H53F2N13O6 and a molecular weight of 897.99 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170379265
• Molecular Formula: C44H53F2N13O6
• Molecular Weight: 897.99 g/mol
• Exact Mass: 897.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(O)(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
• InChI: InChI=1S/C44H53F2N13O6/c1-52-38-32(3-2-4-33(38)59(43(52)63)34-9-10-36(60)50-42(34)62)55-24-44(64,25-55)23-54-15-13-53(14-16-54)19-26-5-7-27(8-6-26)58-21-31(37(51-58)39(45)46)48-41(61)30-18-47-57-12-11-35(49-40(30)57)56-20-29-17-28(56)22-65-29/h2-4,11-12,18,21,26-29,34,39,64H,5-10,13-17,19-20,22-25H2,1H3,(H,48,61)(H,50,60,62)/t26?,27?,28?,29-,34?/m1/s1
• InChIKey: IAGZNMMXGBJNGJ-NIBHMGIKSA-N
• XLogP: 2.32
• TPSA: 192.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.99
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170379265) is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(O)(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IAGZNMMXGBJNGJ-NIBHMGIKSA-N. The full InChI is InChI=1S/C44H53F2N13O6/c1-52-38-32(3-2-4-33(38)59(43(52)63)34-9-10-36(60)50-42(34)62)55-24-44(64,25-55)23-54-15-13-53(14-16-54)19-26-5-7-27(8-6-26)58-21-31(37(51-58)39(45)46)48-41(61)30-18-47-57-12-11-35(49-40(30)57)56-20-29-17-28(56)22-65-29/h2-4,11-12,18,21,26-29,34,39,64H,5-10,13-17,19-20,22-25H2,1H3,(H,48,61)(H,50,60,62)/t26?,27?,28?,29-,34?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 897.99 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170379265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).