N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H50FN11O5 — CID 171352006

IUPACN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2Cc3ccc(N4CC(F)(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H50FN11O5/c46-45(26-54(27-45)32-4-3-28-23-56(44(62)33(28)20-32)37-5-6-39(58)50-42(37)60)25-51-15-7-31(8-16-51)55-24-29-19-36(49-41(59)35-22-48-57-14-1-11-47-40(35)57)38(21-34(29)43(55)61)53-17-9-30(10-18-53)52-12-2-13-52/h1,3-4,11,14,19-22,30-31,37H,2,5-10,12-13,15-18,23-27H2,(H,49,59)(H,50,58,60)
InChIKeyJKYIFWKZEYQSBG-UHFFFAOYSA-N
MW843.97 g/mol
LogP3.07
Rot. Bonds9

About N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171352006) has the molecular formula C45H50FN11O5 and a molecular weight of 843.97 g/mol. Its IUPAC name is N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID171352006
Molecular FormulaC45H50FN11O5
Molecular Weight843.97 g/mol
Exact Mass843.40
IUPAC NameN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2Cc3ccc(N4CC(F)(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H50FN11O5/c46-45(26-54(27-45)32-4-3-28-23-56(44(62)33(28)20-32)37-5-6-39(58)50-42(37)60)25-51-15-7-31(8-16-51)55-24-29-19-36(49-41(59)35-22-48-57-14-1-11-47-40(35)57)38(21-34(29)43(55)61)53-17-9-30(10-18-53)52-12-2-13-52/h1,3-4,11,14,19-22,30-31,37H,2,5-10,12-13,15-18,23-27H2,(H,49,59)(H,50,58,60)
InChIKeyJKYIFWKZEYQSBG-UHFFFAOYSA-N
XLogP3.07
TPSA159.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.97
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-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-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171352006) is N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2Cc3ccc(N4CC(F)(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCC(N9CCC9)CC8)cc7C6=O)CC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JKYIFWKZEYQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50FN11O5/c46-45(26-54(27-45)32-4-3-28-23-56(44(62)33(28)20-32)37-5-6-39(58)50-42(37)60)25-51-15-7-31(8-16-51)55-24-29-19-36(49-41(59)35-22-48-57-14-1-11-47-40(35)57)38(21-34(29)43(55)61)53-17-9-30(10-18-53)52-12-2-13-52/h1,3-4,11,14,19-22,30-31,37H,2,5-10,12-13,15-18,23-27H2,(H,49,59)(H,50,58,60).
What are the key properties of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 843.97 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171352006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).