N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H54F2N12O5 — CID 169120419

About N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 169120419) has the molecular formula C46H54F2N12O5 and a molecular weight of 893.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 169120419
• Molecular Formula: C46H54F2N12O5
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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([C@H]3C[C@]4(CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC34)c21
• InChI: InChI=1S/C46H54F2N12O5/c1-54-40-30(3-2-4-35(40)60(45(54)64)36-9-10-38(61)52-44(36)63)31-18-46(19-33(31)46)25-56-15-13-55(14-16-56)21-26-5-7-27(8-6-26)59-23-34(39(53-59)41(47)48)50-43(62)32-20-49-58-12-11-37(51-42(32)58)57-22-29-17-28(57)24-65-29/h2-4,11-12,20,23,26-29,31,33,36,41H,5-10,13-19,21-22,24-25H2,1H3,(H,50,62)(H,52,61,63)/t26?,27?,28-,29-,31-,33?,36?,46-/m1/s1
• InChIKey: QMFSCVQFYWQCPP-NIQTWWIOSA-N
• XLogP: 4.27
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 169120419) is N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-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([C@H]3C[C@]4(CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)CC34)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QMFSCVQFYWQCPP-NIQTWWIOSA-N. The full InChI is InChI=1S/C46H54F2N12O5/c1-54-40-30(3-2-4-35(40)60(45(54)64)36-9-10-38(61)52-44(36)63)31-18-46(19-33(31)46)25-56-15-13-55(14-16-56)21-26-5-7-27(8-6-26)59-23-34(39(53-59)41(47)48)50-43(62)32-20-49-58-12-11-37(51-42(32)58)57-22-29-17-28(57)24-65-29/h2-4,11-12,20,23,26-29,31,33,36,41H,5-10,13-19,21-22,24-25H2,1H3,(H,50,62)(H,52,61,63)/t26?,27?,28-,29-,31-,33?,36?,46-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 893.01 g/mol, XLogP of 4.27, 11 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-[[(1R,3S)-3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-1-bicyclo[2.1.0]pentanyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 169120419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).