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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H54F2N10O7 — CID 157054040

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-(4-hydroxypiperidin-1-yl)pyrazolo[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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157054040) has the molecular formula C46H54F2N10O7 and a molecular weight of 897.00 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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157054040
• Molecular Formula: C46H54F2N10O7
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.41
• IUPAC Name: 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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(N2C[C@@H](c3ccc(C#CCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC(O)CC9)nc78)c(C(F)F)n6)CC5)CC4)cc3)OC2=O)C(=O)N1
• InChI: InChI=1S/C46H54F2N10O7/c47-42(48)41-36(50-44(61)35-25-49-57-23-18-39(51-43(35)57)55-21-14-33(59)15-22-55)27-58(53-41)32-10-6-30(7-11-32)26-54-19-16-34(17-20-54)64-24-2-1-3-29-4-8-31(9-5-29)38-28-56(46(63)65-38)37-12-13-40(60)52-45(37)62/h4-5,8-9,18,23,25,27,30,32-34,37-38,42,59H,2,6-7,10-17,19-22,24,26,28H2,(H,50,61)(H,52,60,62)/t30?,32?,37?,38-/m0/s1
• InChIKey: AANQNUWEYYUQPE-SUKCXYDNSA-N
• XLogP: 5.03
• TPSA: 188.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}

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-(4-hydroxypiperidin-1-yl)pyrazolo[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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157054040) 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-(4-hydroxypiperidin-1-yl)pyrazolo[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-(4-hydroxypiperidin-1-yl)pyrazolo[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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C[C@@H](c3ccc(C#CCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC(O)CC9)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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AANQNUWEYYUQPE-SUKCXYDNSA-N. The full InChI is InChI=1S/C46H54F2N10O7/c47-42(48)41-36(50-44(61)35-25-49-57-23-18-39(51-43(35)57)55-21-14-33(59)15-22-55)27-58(53-41)32-10-6-30(7-11-32)26-54-19-16-34(17-20-54)64-24-2-1-3-29-4-8-31(9-5-29)38-28-56(46(63)65-38)37-12-13-40(60)52-45(37)62/h4-5,8-9,18,23,25,27,30,32-34,37-38,42,59H,2,6-7,10-17,19-22,24,26,28H2,(H,50,61)(H,52,60,62)/t30?,32?,37?,38-/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-(4-hydroxypiperidin-1-yl)pyrazolo[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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 897.00 g/mol, XLogP of 5.03, 12 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-[[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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157054040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).