N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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

C47H56F2N12O7 — CID 158529888

IUPACN-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCOC4(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
InChIInChI=1S/C47H56F2N12O7/c1-55-40-28(4-2-6-35(40)61(46(55)66)36-11-12-38(62)53-44(36)64)5-3-16-56-20-21-68-47(27-56)14-18-57(19-15-47)45(65)29-7-9-30(10-8-29)60-25-34(39(54-60)41(48)49)51-43(63)33-23-50-59-17-13-37(52-42(33)59)58-24-32-22-31(58)26-67-32/h2,4,6,13,17,23,25,29-32,36,41H,3,5,7-12,14-16,18-22,24,26-27H2,1H3,(H,51,63)(H,53,62,64)/t29?,30?,31-,32-,36?/m1/s1
InChIKeyHNFRIHSYQMPVBV-URDCGTHLSA-N
MW939.04 g/mol
LogP3.78
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 158529888) has the molecular formula C47H56F2N12O7 and a molecular weight of 939.04 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 NameN-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 CID158529888
Molecular FormulaC47H56F2N12O7
Molecular Weight939.04 g/mol
Exact Mass938.44
IUPAC NameN-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCN3CCOC4(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
InChIInChI=1S/C47H56F2N12O7/c1-55-40-28(4-2-6-35(40)61(46(55)66)36-11-12-38(62)53-44(36)64)5-3-16-56-20-21-68-47(27-56)14-18-57(19-15-47)45(65)29-7-9-30(10-8-29)60-25-34(39(54-60)41(48)49)51-43(63)33-23-50-59-17-13-37(52-42(33)59)58-24-32-22-31(58)26-67-32/h2,4,6,13,17,23,25,29-32,36,41H,3,5,7-12,14-16,18-22,24,26-27H2,1H3,(H,51,63)(H,53,62,64)/t29?,30?,31-,32-,36?/m1/s1
InChIKeyHNFRIHSYQMPVBV-URDCGTHLSA-N
XLogP3.78
TPSA195.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.04
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 158529888) is N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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(CCCN3CCOC4(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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 HNFRIHSYQMPVBV-URDCGTHLSA-N. The full InChI is InChI=1S/C47H56F2N12O7/c1-55-40-28(4-2-6-35(40)61(46(55)66)36-11-12-38(62)53-44(36)64)5-3-16-56-20-21-68-47(27-56)14-18-57(19-15-47)45(65)29-7-9-30(10-8-29)60-25-34(39(54-60)41(48)49)51-43(63)33-23-50-59-17-13-37(52-42(33)59)58-24-32-22-31(58)26-67-32/h2,4,6,13,17,23,25,29-32,36,41H,3,5,7-12,14-16,18-22,24,26-27H2,1H3,(H,51,63)(H,53,62,64)/t29?,30?,31-,32-,36?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 939.04 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-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 158529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).