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

C40H41F2N9O6 — CID 166536999

IUPACN-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3(F)CN(c4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O
InChIInChI=1S/C40H41F2N9O6/c1-22(2)57-32-15-26-23(14-29(32)45-36(53)27-16-44-51-11-3-10-43-35(27)51)17-49(39(26)56)24-8-12-47(13-9-24)19-40(42)20-48(21-40)30-5-4-25-28(34(30)41)18-50(38(25)55)31-6-7-33(52)46-37(31)54/h3-5,10-11,14-16,22,24,31H,6-9,12-13,17-21H2,1-2H3,(H,45,53)(H,46,52,54)
InChIKeyZUYPYQYTRMHNGS-UHFFFAOYSA-N
MW781.82 g/mol
LogP3.32
Rot. Bonds9

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

N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166536999) has the molecular formula C40H41F2N9O6 and a molecular weight of 781.82 g/mol. Its IUPAC name is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166536999
Molecular FormulaC40H41F2N9O6
Molecular Weight781.82 g/mol
Exact Mass781.31
IUPAC NameN-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3(F)CN(c4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O
InChIInChI=1S/C40H41F2N9O6/c1-22(2)57-32-15-26-23(14-29(32)45-36(53)27-16-44-51-11-3-10-43-35(27)51)17-49(39(26)56)24-8-12-47(13-9-24)19-40(42)20-48(21-40)30-5-4-25-28(34(30)41)18-50(38(25)55)31-6-7-33(52)46-37(31)54/h3-5,10-11,14-16,22,24,31H,6-9,12-13,17-21H2,1-2H3,(H,45,53)(H,46,52,54)
InChIKeyZUYPYQYTRMHNGS-UHFFFAOYSA-N
XLogP3.32
TPSA161.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.82
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-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-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166536999) is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3(F)CN(c4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O.
What is the InChIKey of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZUYPYQYTRMHNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N9O6/c1-22(2)57-32-15-26-23(14-29(32)45-36(53)27-16-44-51-11-3-10-43-35(27)51)17-49(39(26)56)24-8-12-47(13-9-24)19-40(42)20-48(21-40)30-5-4-25-28(34(30)41)18-50(38(25)55)31-6-7-33(52)46-37(31)54/h3-5,10-11,14-16,22,24,31H,6-9,12-13,17-21H2,1-2H3,(H,45,53)(H,46,52,54).
What are the key properties of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 781.82 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166536999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).