N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H52F2N12O6 — CID 169120495

About N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169120495) has the molecular formula C42H52F2N12O6 and a molecular weight of 858.95 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 169120495
• Molecular Formula: C42H52F2N12O6
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.41
• IUPAC Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1CC(OCC2CN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)C2)C1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12
• InChI: InChI=1S/C21H25F2N7O2.C21H27N5O4/c22-19(23)18-16(13-30(27-18)14-4-2-1-3-5-14)25-21(31)15-12-24-29-7-6-17(26-20(15)29)28-8-10-32-11-9-28;1-23-10-14(11-23)30-12-13-8-25(9-13)15-4-3-5-16-19(15)24(2)21(29)26(16)17-6-7-18(27)22-20(17)28/h6-7,12-14,19H,1-5,8-11H2,(H,25,31);3-5,13-14,17H,6-12H2,1-2H3,(H,22,27,28)
• InChIKey: VUQRBGZVCOIWNW-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 178.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	3.54
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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169120495) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1CC(OCC2CN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)C2)C1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12.

What is the InChIKey of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is VUQRBGZVCOIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O2.C21H27N5O4/c22-19(23)18-16(13-30(27-18)14-4-2-1-3-5-14)25-21(31)15-12-24-29-7-6-17(26-20(15)29)28-8-10-32-11-9-28;1-23-10-14(11-23)30-12-13-8-25(9-13)15-4-3-5-16-19(15)24(2)21(29)26(16)17-6-7-18(27)22-20(17)28/h6-7,12-14,19H,1-5,8-11H2,(H,25,31);3-5,13-14,17H,6-12H2,1-2H3,(H,22,27,28).

What are the key properties of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 858.95 g/mol, XLogP of 3.54, 10 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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).