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

C44H51F2N11O6 — CID 161352739

IUPACN-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
InChIInChI=1S/C44H51F2N11O6/c1-52-38-32(57(43(52)61)33-9-10-36(58)50-42(33)60)3-2-4-34(38)63-29-18-44(19-29)12-15-53(16-13-44)21-25-5-7-26(8-6-25)56-23-31(37(51-56)39(45)46)48-41(59)30-20-47-55-14-11-35(49-40(30)55)54-22-28-17-27(54)24-62-28/h2-4,11,14,20,23,25-29,33,39H,5-10,12-13,15-19,21-22,24H2,1H3,(H,48,59)(H,50,58,60)/t25?,26?,27-,28-,33?/m1/s1
InChIKeyVODCSQDGIBOOKD-NWEPTRPQSA-N
MW867.96 g/mol
LogP4.78
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 161352739) has the molecular formula C44H51F2N11O6 and a molecular weight of 867.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 NameN-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 CID161352739
Molecular FormulaC44H51F2N11O6
Molecular Weight867.96 g/mol
Exact Mass867.40
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
InChIInChI=1S/C44H51F2N11O6/c1-52-38-32(57(43(52)61)33-9-10-36(58)50-42(33)60)3-2-4-34(38)63-29-18-44(19-29)12-15-53(16-13-44)21-25-5-7-26(8-6-25)56-23-31(37(51-56)39(45)46)48-41(59)30-20-47-55-14-11-35(49-40(30)55)54-22-28-17-27(54)24-62-28/h2-4,11,14,20,23,25-29,33,39H,5-10,12-13,15-19,21-22,24H2,1H3,(H,48,59)(H,50,58,60)/t25?,26?,27-,28-,33?/m1/s1
InChIKeyVODCSQDGIBOOKD-NWEPTRPQSA-N
XLogP4.78
TPSA175.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.96
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 161352739) is N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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(OC3CC4(CCN(CC5CCC(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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 VODCSQDGIBOOKD-NWEPTRPQSA-N. The full InChI is InChI=1S/C44H51F2N11O6/c1-52-38-32(57(43(52)61)33-9-10-36(58)50-42(33)60)3-2-4-34(38)63-29-18-44(19-29)12-15-53(16-13-44)21-25-5-7-26(8-6-25)56-23-31(37(51-56)39(45)46)48-41(59)30-20-47-55-14-11-35(49-40(30)55)54-22-28-17-27(54)24-62-28/h2-4,11,14,20,23,25-29,33,39H,5-10,12-13,15-19,21-22,24H2,1H3,(H,48,59)(H,50,58,60)/t25?,26?,27-,28-,33?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 867.96 g/mol, XLogP of 4.78, 10 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]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 161352739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).