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

C41H45F2N11O5S — CID 176674237

IUPACN-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@@H](N2C(=O)c3cc(N4C[C@H]5C[C@@H]4CN5CC4CCC(n5cc(NC(=O)c6c(N7C[C@H]8C[C@@H]7CO8)nn7cccnc67)c(C(F)F)n5)CC4)ccc3[C@H]2S)C(=O)N1
InChIInChI=1S/C41H45F2N11O5S/c42-35(43)34-30(45-39(57)33-36-44-10-1-11-52(36)48-37(33)51-18-27-13-26(51)20-59-27)19-53(47-34)22-4-2-21(3-5-22)15-49-16-25-12-24(49)17-50(25)23-6-7-28-29(14-23)40(58)54(41(28)60)31-8-9-32(55)46-38(31)56/h1,6-7,10-11,14,19,21-22,24-27,31,35,41,60H,2-5,8-9,12-13,15-18,20H2,(H,45,57)(H,46,55,56)/t21?,22?,24-,25-,26-,27-,31-,41-/m1/s1
InChIKeyPIAWQSBDZNBGAB-UVOAELJGSA-N
MW841.95 g/mol
LogP3.98
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 176674237) has the molecular formula C41H45F2N11O5S and a molecular weight of 841.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(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-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID176674237
Molecular FormulaC41H45F2N11O5S
Molecular Weight841.95 g/mol
Exact Mass841.33
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CC[C@@H](N2C(=O)c3cc(N4C[C@H]5C[C@@H]4CN5CC4CCC(n5cc(NC(=O)c6c(N7C[C@H]8C[C@@H]7CO8)nn7cccnc67)c(C(F)F)n5)CC4)ccc3[C@H]2S)C(=O)N1
InChIInChI=1S/C41H45F2N11O5S/c42-35(43)34-30(45-39(57)33-36-44-10-1-11-52(36)48-37(33)51-18-27-13-26(51)20-59-27)19-53(47-34)22-4-2-21(3-5-22)15-49-16-25-12-24(49)17-50(25)23-6-7-28-29(14-23)40(58)54(41(28)60)31-8-9-32(55)46-38(31)56/h1,6-7,10-11,14,19,21-22,24-27,31,35,41,60H,2-5,8-9,12-13,15-18,20H2,(H,45,57)(H,46,55,56)/t21?,22?,24-,25-,26-,27-,31-,41-/m1/s1
InChIKeyPIAWQSBDZNBGAB-UVOAELJGSA-N
XLogP3.98
TPSA162.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.95
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(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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Related Compounds

N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176674132
N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439840
N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596438
N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide
CID 156523654
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176591875
N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]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 176575213
N-[3-(difluoromethyl)-1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxymethyl]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 161236985
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2H-indazol-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175623993
N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175622804
N-[3-(difluoromethyl)-1-[4-[[(7R)-7-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methylindazol-4-yl]piperazin-1-yl]methyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methyl]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 176641104
N-[3-(difluoromethyl)-1-[4-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxyazetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170379265
N-[3-(difluoromethyl)-1-[4-[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2-methylpiperazin-1-yl]methyl]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 170083345

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(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-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176674237) is N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(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-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(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-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC[C@@H](N2C(=O)c3cc(N4C[C@H]5C[C@@H]4CN5CC4CCC(n5cc(NC(=O)c6c(N7C[C@H]8C[C@@H]7CO8)nn7cccnc67)c(C(F)F)n5)CC4)ccc3[C@H]2S)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PIAWQSBDZNBGAB-UVOAELJGSA-N. The full InChI is InChI=1S/C41H45F2N11O5S/c42-35(43)34-30(45-39(57)33-36-44-10-1-11-52(36)48-37(33)51-18-27-13-26(51)20-59-27)19-53(47-34)22-4-2-21(3-5-22)15-49-16-25-12-24(49)17-50(25)23-6-7-28-29(14-23)40(58)54(41(28)60)31-8-9-32(55)46-38(31)56/h1,6-7,10-11,14,19,21-22,24-27,31,35,41,60H,2-5,8-9,12-13,15-18,20H2,(H,45,57)(H,46,55,56)/t21?,22?,24-,25-,26-,27-,31-,41-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 841.95 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[(1R,4R)-5-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1-sulfanyl-1H-isoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 176674237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).