N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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

C40H43F4N11O6 — CID 169120684

IUPACN-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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(F)F)c21
InChIInChI=1S/C40H43F4N11O6/c1-50-34-27(55(39(50)59)28-9-10-32(56)48-38(28)58)3-2-4-29(34)61-30-11-13-51(20-40(30,43)44)21-5-7-22(8-6-21)54-18-26(33(49-54)35(41)42)46-37(57)25-16-45-53-14-12-31(47-36(25)53)52-17-24-15-23(52)19-60-24/h2-4,12,14,16,18,21-24,28,30,35H,5-11,13,15,17,19-20H2,1H3,(H,46,57)(H,48,56,58)/t21?,22?,23-,24-,28?,30?/m1/s1
InChIKeyALEMZSDLQXZSSN-CEHLVZAMSA-N
MW849.85 g/mol
LogP4.00
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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 169120684) has the molecular formula C40H43F4N11O6 and a molecular weight of 849.85 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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 CID169120684
Molecular FormulaC40H43F4N11O6
Molecular Weight849.85 g/mol
Exact Mass849.33
IUPAC NameN-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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(F)F)c21
InChIInChI=1S/C40H43F4N11O6/c1-50-34-27(55(39(50)59)28-9-10-32(56)48-38(28)58)3-2-4-29(34)61-30-11-13-51(20-40(30,43)44)21-5-7-22(8-6-21)54-18-26(33(49-54)35(41)42)46-37(57)25-16-45-53-14-12-31(47-36(25)53)52-17-24-15-23(52)19-60-24/h2-4,12,14,16,18,21-24,28,30,35H,5-11,13,15,17,19-20H2,1H3,(H,46,57)(H,48,56,58)/t21?,22?,23-,24-,28?,30?/m1/s1
InChIKeyALEMZSDLQXZSSN-CEHLVZAMSA-N
XLogP4.00
TPSA175.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.85
LogP ≤ 54.00
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]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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 169120684) is N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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(F)F)c21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-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 ALEMZSDLQXZSSN-CEHLVZAMSA-N. The full InChI is InChI=1S/C40H43F4N11O6/c1-50-34-27(55(39(50)59)28-9-10-32(56)48-38(28)58)3-2-4-29(34)61-30-11-13-51(20-40(30,43)44)21-5-7-22(8-6-21)54-18-26(33(49-54)35(41)42)46-37(57)25-16-45-53-14-12-31(47-36(25)53)52-17-24-15-23(52)19-60-24/h2-4,12,14,16,18,21-24,28,30,35H,5-11,13,15,17,19-20H2,1H3,(H,46,57)(H,48,56,58)/t21?,22?,23-,24-,28?,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]oxy-3,3-difluoropiperidin-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]oxy-3,3-difluoropiperidin-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 849.85 g/mol, XLogP of 4.00, 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]oxy-3,3-difluoropiperidin-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 169120684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).