N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H47F2N11O6 — CID 166733932

About N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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 166733932) has the molecular formula C43H47F2N11O6 and a molecular weight of 851.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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: 166733932
• Molecular Formula: C43H47F2N11O6
• Molecular Weight: 851.92 g/mol
• Exact Mass: 851.37
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCCOCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)cc1
• InChI: InChI=1S/C43H47F2N11O6/c1-52(15-4-18-61-17-3-14-46-33-6-2-5-30-32(33)23-54(43(30)60)35-11-12-37(57)50-42(35)59)21-26-7-9-27(10-8-26)56-24-34(38(51-56)39(44)45)48-41(58)31-20-47-55-16-13-36(49-40(31)55)53-22-29-19-28(53)25-62-29/h2,5-10,13,16,20,24,28-29,35,39,46H,3-4,11-12,14-15,17-19,21-23,25H2,1H3,(H,48,58)(H,50,57,59)/t28-,29-,35?/m1/s1
• InChIKey: AHHAYEMTVAYAJF-YUHJEYSWSA-N
• XLogP: 4.18
• TPSA: 180.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.92
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166733932) is N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCCOCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)cc1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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 AHHAYEMTVAYAJF-YUHJEYSWSA-N. The full InChI is InChI=1S/C43H47F2N11O6/c1-52(15-4-18-61-17-3-14-46-33-6-2-5-30-32(33)23-54(43(30)60)35-11-12-37(57)50-42(35)59)21-26-7-9-27(10-8-26)56-24-34(38(51-56)39(44)45)48-41(58)31-20-47-55-16-13-36(49-40(31)55)53-22-29-19-28(53)25-62-29/h2,5-10,13,16,20,24,28-29,35,39,46H,3-4,11-12,14-15,17-19,21-23,25H2,1H3,(H,48,58)(H,50,57,59)/t28-,29-,35?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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 851.92 g/mol, XLogP of 4.18, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]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 166733932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).