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

C46H59F2N13O5 — CID 169120486

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

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169120486) has the molecular formula C46H59F2N13O5 and a molecular weight of 912.06 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 169120486
• Molecular Formula: C46H59F2N13O5
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.47
• IUPAC Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1CCC(CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CC4CC3CO4)nc12
• InChI: InChI=1S/C24H34N6O3.C22H25F2N7O2/c1-26-10-8-17(9-11-26)16-28-12-14-29(15-13-28)18-4-3-5-19-22(18)27(2)24(33)30(19)20-6-7-21(31)25-23(20)32;23-20(24)19-17(11-31(28-19)13-4-2-1-3-5-13)26-22(32)16-9-25-30-7-6-18(27-21(16)30)29-10-15-8-14(29)12-33-15/h3-5,17,20H,6-16H2,1-2H3,(H,25,31,32);6-7,9,11,13-15,20H,1-5,8,10,12H2,(H,26,32)
• InChIKey: UEQIBARILHVMFX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 172.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169120486) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1CCC(CN2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CC4CC3CO4)nc12.

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

The InChIKey is UEQIBARILHVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3.C22H25F2N7O2/c1-26-10-8-17(9-11-26)16-28-12-14-29(15-13-28)18-4-3-5-19-22(18)27(2)24(33)30(19)20-6-7-21(31)25-23(20)32;23-20(24)19-17(11-31(28-19)13-4-2-1-3-5-13)26-22(32)16-9-25-30-7-6-18(27-21(16)30)29-10-15-8-14(29)12-33-15/h3-5,17,20H,6-16H2,1-2H3,(H,25,31,32);6-7,9,11,13-15,20H,1-5,8,10,12H2,(H,26,32).

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

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 912.06 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).