N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H52F2N10O7 — CID 160983456

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C[C@@H](c3ccc(C#CCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C45H52F2N10O7/c46-41(47)40-35(49-43(59)34-25-48-56-19-16-38(50-42(34)56)54-20-23-62-24-21-54)27-57(52-40)32-10-6-30(7-11-32)26-53-17-14-33(15-18-53)63-22-2-1-3-29-4-8-31(9-5-29)37-28-55(45(61)64-37)36-12-13-39(58)51-44(36)60/h4-5,8-9,16,19,25,27,30,32-33,36-37,41H,2,6-7,10-15,17-18,20-24,26,28H2,(H,49,59)(H,51,58,60)/t30?,32?,36?,37-/m0/s1
InChIKeySZUSROVSIZCZIT-TXXANUENSA-N
MW882.97 g/mol
LogP4.90
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 160983456) has the molecular formula C45H52F2N10O7 and a molecular weight of 882.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID160983456
Molecular FormulaC45H52F2N10O7
Molecular Weight882.97 g/mol
Exact Mass882.40
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C[C@@H](c3ccc(C#CCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)cc3)OC2=O)C(=O)N1
InChIInChI=1S/C45H52F2N10O7/c46-41(47)40-35(49-43(59)34-25-48-56-19-16-38(50-42(34)56)54-20-23-62-24-21-54)27-57(52-40)32-10-6-30(7-11-32)26-53-17-14-33(15-18-53)63-22-2-1-3-29-4-8-31(9-5-29)37-28-55(45(61)64-37)36-12-13-39(58)51-44(36)60/h4-5,8-9,16,19,25,27,30,32-33,36-37,41H,2,6-7,10-15,17-18,20-24,26,28H2,(H,49,59)(H,51,58,60)/t30?,32?,36?,37-/m0/s1
InChIKeySZUSROVSIZCZIT-TXXANUENSA-N
XLogP4.90
TPSA177.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.97
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 160983456) is N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C[C@@H](c3ccc(C#CCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)cc3)OC2=O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SZUSROVSIZCZIT-TXXANUENSA-N. The full InChI is InChI=1S/C45H52F2N10O7/c46-41(47)40-35(49-43(59)34-25-48-56-19-16-38(50-42(34)56)54-20-23-62-24-21-54)27-57(52-40)32-10-6-30(7-11-32)26-53-17-14-33(15-18-53)63-22-2-1-3-29-4-8-31(9-5-29)37-28-55(45(61)64-37)36-12-13-39(58)51-44(36)60/h4-5,8-9,16,19,25,27,30,32-33,36-37,41H,2,6-7,10-15,17-18,20-24,26,28H2,(H,49,59)(H,51,58,60)/t30?,32?,36?,37-/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 882.97 g/mol, XLogP of 4.90, 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-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 160983456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).