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

C45H45F2N11O6 — CID 158303169

IUPACN-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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(CC3CC4(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/C45H45F2N11O6/c1-53-38-27(3-2-4-33(38)58(44(53)63)34-9-10-36(59)51-42(34)61)17-25-19-45(20-25)12-15-54(16-13-45)43(62)26-5-7-28(8-6-26)57-23-32(37(52-57)39(46)47)49-41(60)31-21-48-56-14-11-35(50-40(31)56)55-22-30-18-29(55)24-64-30/h2-8,11,14,21,23,25,29-30,34,39H,9-10,12-13,15-20,22,24H2,1H3,(H,49,60)(H,51,59,61)/t29-,30-,34?/m1/s1
InChIKeyGMTACQCNECWMKB-VLWHAACFSA-N
MW873.92 g/mol
LogP4.59
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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 158303169) has the molecular formula C45H45F2N11O6 and a molecular weight of 873.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158303169
Molecular FormulaC45H45F2N11O6
Molecular Weight873.92 g/mol
Exact Mass873.35
IUPAC NameN-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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(CC3CC4(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/C45H45F2N11O6/c1-53-38-27(3-2-4-33(38)58(44(53)63)34-9-10-36(59)51-42(34)61)17-25-19-45(20-25)12-15-54(16-13-45)43(62)26-5-7-28(8-6-26)57-23-32(37(52-57)39(46)47)49-41(60)31-21-48-56-14-11-35(50-40(31)56)55-22-30-18-29(55)24-64-30/h2-8,11,14,21,23,25,29-30,34,39H,9-10,12-13,15-20,22,24H2,1H3,(H,49,60)(H,51,59,61)/t29-,30-,34?/m1/s1
InChIKeyGMTACQCNECWMKB-VLWHAACFSA-N
XLogP4.59
TPSA182.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158303169) is N-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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(CC3CC4(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-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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 GMTACQCNECWMKB-VLWHAACFSA-N. The full InChI is InChI=1S/C45H45F2N11O6/c1-53-38-27(3-2-4-33(38)58(44(53)63)34-9-10-36(59)51-42(34)61)17-25-19-45(20-25)12-15-54(16-13-45)43(62)26-5-7-28(8-6-26)57-23-32(37(52-57)39(46)47)49-41(60)31-21-48-56-14-11-35(50-40(31)56)55-22-30-18-29(55)24-64-30/h2-8,11,14,21,23,25,29-30,34,39H,9-10,12-13,15-20,22,24H2,1H3,(H,49,60)(H,51,59,61)/t29-,30-,34?/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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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 873.92 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]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 158303169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).