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]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H44F2N10O5 — CID 156823452

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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c21
InChIInChI=1S/C39H44F2N10O5/c1-47-33-28(51(38(47)55)29-10-11-31(52)45-37(29)54)4-2-5-30(33)56-25-18-39(19-25)12-16-48(17-13-39)21-23-6-8-24(9-7-23)50-22-27(32(46-50)34(40)41)44-36(53)26-20-43-49-15-3-14-42-35(26)49/h2-5,14-15,20,22-25,29,34H,6-13,16-19,21H2,1H3,(H,44,53)(H,45,52,54)
InChIKeyQMMQXKIVFAXYRA-UHFFFAOYSA-N
MW770.84 g/mol
LogP4.80
Rot. Bonds9

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]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]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823452) has the molecular formula C39H44F2N10O5 and a molecular weight of 770.84 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]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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID156823452
Molecular FormulaC39H44F2N10O5
Molecular Weight770.84 g/mol
Exact Mass770.35
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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c21
InChIInChI=1S/C39H44F2N10O5/c1-47-33-28(51(38(47)55)29-10-11-31(52)45-37(29)54)4-2-5-30(33)56-25-18-39(19-25)12-16-48(17-13-39)21-23-6-8-24(9-7-23)50-22-27(32(46-50)34(40)41)44-36(53)26-20-43-49-15-3-14-42-35(26)49/h2-5,14-15,20,22-25,29,34H,6-13,16-19,21H2,1H3,(H,44,53)(H,45,52,54)
InChIKeyQMMQXKIVFAXYRA-UHFFFAOYSA-N
XLogP4.80
TPSA162.68 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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]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]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]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823452) 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]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]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]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8cccnc78)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]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QMMQXKIVFAXYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N10O5/c1-47-33-28(51(38(47)55)29-10-11-31(52)45-37(29)54)4-2-5-30(33)56-25-18-39(19-25)12-16-48(17-13-39)21-23-6-8-24(9-7-23)50-22-27(32(46-50)34(40)41)44-36(53)26-20-43-49-15-3-14-42-35(26)49/h2-5,14-15,20,22-25,29,34H,6-13,16-19,21H2,1H3,(H,44,53)(H,45,52,54).
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]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]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 770.84 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).