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

C40H45F2N11O6 — CID 169120474

IUPACN-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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(OC3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C40H45F2N11O6/c1-48-35-29(53(40(48)57)30-9-10-33(54)46-39(30)56)3-2-4-31(35)59-25-11-14-49(15-12-25)22-5-7-23(8-6-22)52-20-28(34(47-52)36(41)42)44-38(55)27-18-43-51-16-13-32(45-37(27)51)50-19-26-17-24(50)21-58-26/h2-4,13,16,18,20,22-26,30,36H,5-12,14-15,17,19,21H2,1H3,(H,44,55)(H,46,54,56)/t22?,23?,24-,26-,30?/m1/s1
InChIKeyYAIASVGYCWVFSQ-IMBNFXISSA-N
MW813.87 g/mol
LogP3.75
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 169120474) has the molecular formula C40H45F2N11O6 and a molecular weight of 813.87 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 CID169120474
Molecular FormulaC40H45F2N11O6
Molecular Weight813.87 g/mol
Exact Mass813.35
IUPAC NameN-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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(OC3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C40H45F2N11O6/c1-48-35-29(53(40(48)57)30-9-10-33(54)46-39(30)56)3-2-4-31(35)59-25-11-14-49(15-12-25)22-5-7-23(8-6-22)52-20-28(34(47-52)36(41)42)44-38(55)27-18-43-51-16-13-32(45-37(27)51)50-19-26-17-24(50)21-58-26/h2-4,13,16,18,20,22-26,30,36H,5-12,14-15,17,19,21H2,1H3,(H,44,55)(H,46,54,56)/t22?,23?,24-,26-,30?/m1/s1
InChIKeyYAIASVGYCWVFSQ-IMBNFXISSA-N
XLogP3.75
TPSA175.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.87
LogP ≤ 53.75
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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 169120474) is N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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(OC3CCN(C4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 YAIASVGYCWVFSQ-IMBNFXISSA-N. The full InChI is InChI=1S/C40H45F2N11O6/c1-48-35-29(53(40(48)57)30-9-10-33(54)46-39(30)56)3-2-4-31(35)59-25-11-14-49(15-12-25)22-5-7-23(8-6-22)52-20-28(34(47-52)36(41)42)44-38(55)27-18-43-51-16-13-32(45-37(27)51)50-19-26-17-24(50)21-58-26/h2-4,13,16,18,20,22-26,30,36H,5-12,14-15,17,19,21H2,1H3,(H,44,55)(H,46,54,56)/t22?,23?,24-,26-,30?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 813.87 g/mol, XLogP of 3.75, 9 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-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]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 169120474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).