5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H50F4N12O6 — CID 176641166

About 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 176641166) has the molecular formula C40H50F4N12O6 and a molecular weight of 870.91 g/mol. Its IUPAC name is 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 176641166
• Molecular Formula: C40H50F4N12O6
• Molecular Weight: 870.91 g/mol
• Exact Mass: 870.39
• IUPAC Name: 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CCOCCn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1
• InChI: InChI=1S/C40H50F4N12O6/c1-51(12-5-17-61-16-4-7-25-6-3-8-29-34(25)52(2)39(60)56(29)30-9-10-32(57)49-38(30)59)14-18-62-19-15-54-23-28(33(50-54)35(41)42)47-37(58)27-21-46-55-13-11-31(48-36(27)55)53-22-26(45)20-40(43,44)24-53/h3,6,8,11,13,21,23,26,30,35H,4-5,7,9-10,12,14-20,22,24,45H2,1-2H3,(H,47,58)(H,49,57,59)/t26-,30?/m1/s1
• InChIKey: VOQSSFFXRCPHSV-FIQOPJFZSA-N
• XLogP: 2.91
• TPSA: 201.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.91
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176641166) is 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CCOCCn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1.

What is the InChIKey of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VOQSSFFXRCPHSV-FIQOPJFZSA-N. The full InChI is InChI=1S/C40H50F4N12O6/c1-51(12-5-17-61-16-4-7-25-6-3-8-29-34(25)52(2)39(60)56(29)30-9-10-32(57)49-38(30)59)14-18-62-19-15-54-23-28(33(50-54)35(41)42)47-37(58)27-21-46-55-13-11-31(48-36(27)55)53-22-26(45)20-40(43,44)24-53/h3,6,8,11,13,21,23,26,30,35H,4-5,7,9-10,12,14-20,22,24,45H2,1-2H3,(H,47,58)(H,49,57,59)/t26-,30?/m1/s1.

What are the key properties of 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 870.91 g/mol, XLogP of 2.91, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[2-[2-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]ethoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 176641166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).