N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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

C42H49F2N11O5 — CID 175624725

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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
SMILESO=C1CC[C@H](c2noc3c(CCCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C42H49F2N11O5/c43-39(44)37-33(46-42(58)32-20-45-54-14-12-34(47-40(32)54)53-22-29-19-28(53)24-59-29)23-55(49-37)27-8-6-25(7-9-27)21-52-17-15-51(16-18-52)13-2-4-26-3-1-5-30-36(50-60-38(26)30)31-10-11-35(56)48-41(31)57/h1,3,5,12,14,20,23,25,27-29,31,39H,2,4,6-11,13,15-19,21-22,24H2,(H,46,58)(H,48,56,57)/t25?,27?,28-,29-,31-/m1/s1
InChIKeyYOGZRPUVVFPOCL-QRXNOIBGSA-N
MW825.92 g/mol
LogP4.74
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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

N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 (PubChem CID 175624725) has the molecular formula C42H49F2N11O5 and a molecular weight of 825.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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
PubChem CID175624725
Molecular FormulaC42H49F2N11O5
Molecular Weight825.92 g/mol
Exact Mass825.39
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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
SMILESO=C1CC[C@H](c2noc3c(CCCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C42H49F2N11O5/c43-39(44)37-33(46-42(58)32-20-45-54-14-12-34(47-40(32)54)53-22-29-19-28(53)24-59-29)23-55(49-37)27-8-6-25(7-9-27)21-52-17-15-51(16-18-52)13-2-4-26-3-1-5-30-36(50-60-38(26)30)31-10-11-35(56)48-41(31)57/h1,3,5,12,14,20,23,25,27-29,31,39H,2,4,6-11,13,15-19,21-22,24H2,(H,46,58)(H,48,56,57)/t25?,27?,28-,29-,31-/m1/s1
InChIKeyYOGZRPUVVFPOCL-QRXNOIBGSA-N
XLogP4.74
TPSA168.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.92
LogP ≤ 54.74
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-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 175624725) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 is O=C1CC[C@H](c2noc3c(CCCN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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?
The InChIKey is YOGZRPUVVFPOCL-QRXNOIBGSA-N. The full InChI is InChI=1S/C42H49F2N11O5/c43-39(44)37-33(46-42(58)32-20-45-54-14-12-34(47-40(32)54)53-22-29-19-28(53)24-59-29)23-55(49-37)27-8-6-25(7-9-27)21-52-17-15-51(16-18-52)13-2-4-26-3-1-5-30-36(50-60-38(26)30)31-10-11-35(56)48-41(31)57/h1,3,5,12,14,20,23,25,27-29,31,39H,2,4,6-11,13,15-19,21-22,24H2,(H,46,58)(H,48,56,57)/t25?,27?,28-,29-,31-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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?
N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 has a molecular weight of 825.92 g/mol, XLogP of 4.74, 12 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-[[4-[3-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1,2-benzoxazol-7-yl]propyl]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 is sourced from PubChem (CID 175624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).