N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₄₆H₅₄F₂N₁₂O₆ — CID 158638028

About N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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 158638028) has the molecular formula C₄₆H₅₄F₂N₁₂O₆ and a molecular weight of 909.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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: 158638028
• Molecular Formula: C₄₆H₅₄F₂N₁₂O₆
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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(CCCN3CC4(CCN(C(=O)C5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
• InChI: InChI=1S/C46H54F2N12O6/c1-54-39-27(4-2-6-34(39)60(45(54)65)35-11-12-37(61)52-43(35)63)5-3-16-55-25-46(26-55)14-18-56(19-15-46)44(64)28-7-9-29(10-8-28)59-23-33(38(53-59)40(47)48)50-42(62)32-21-49-58-17-13-36(51-41(32)58)57-22-31-20-30(57)24-66-31/h2,4,6,13,17,21,23,28-31,35,40H,3,5,7-12,14-16,18-20,22,24-26H2,1H3,(H,50,62)(H,52,61,63)/t28?,29?,30-,31-,35?/m1/s1
• InChIKey: IAABGNXHIYSJQB-YKLCHQJBSA-N
• XLogP: 4.01
• TPSA: 186.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	4.01
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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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 158638028) is N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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(CCCN3CC4(CCN(C(=O)C5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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 IAABGNXHIYSJQB-YKLCHQJBSA-N. The full InChI is InChI=1S/C46H54F2N12O6/c1-54-39-27(4-2-6-34(39)60(45(54)65)35-11-12-37(61)52-43(35)63)5-3-16-55-25-46(26-55)14-18-56(19-15-46)44(64)28-7-9-29(10-8-28)59-23-33(38(53-59)40(47)48)50-42(62)32-21-49-58-17-13-36(51-41(32)58)57-22-31-20-30(57)24-66-31/h2,4,6,13,17,21,23,28-31,35,40H,3,5,7-12,14-16,18-20,22,24-26H2,1H3,(H,50,62)(H,52,61,63)/t28?,29?,30-,31-,35?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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 909.01 g/mol, XLogP of 4.01, 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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]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 158638028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158638028 — identifiers, structure, computed properties (public domain)

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