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

C45H49F2N11O6 — CID 167250749

IUPACN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7C6=O)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H49F2N11O6/c46-38(47)26-53-16-18-55(19-17-53)37-22-32-28(20-35(37)50-41(60)34-23-49-57-11-1-10-48-40(34)57)25-56(43(32)62)29-8-12-52(13-9-29)24-27-6-14-54(15-7-27)30-2-3-31-33(21-30)45(64)58(44(31)63)36-4-5-39(59)51-42(36)61/h1-3,10-11,20-23,27,29,36,38H,4-9,12-19,24-26H2,(H,50,60)(H,51,59,61)
InChIKeyAPLLBDWAPIUVTB-UHFFFAOYSA-N
MW877.95 g/mol
LogP3.11
Rot. Bonds10

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

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167250749) has the molecular formula C45H49F2N11O6 and a molecular weight of 877.95 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167250749
Molecular FormulaC45H49F2N11O6
Molecular Weight877.95 g/mol
Exact Mass877.38
IUPAC NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7C6=O)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H49F2N11O6/c46-38(47)26-53-16-18-55(19-17-53)37-22-32-28(20-35(37)50-41(60)34-23-49-57-11-1-10-48-40(34)57)25-56(43(32)62)29-8-12-52(13-9-29)24-27-6-14-54(15-7-27)30-2-3-31-33(21-30)45(64)58(44(31)63)36-4-5-39(59)51-42(36)61/h1-3,10-11,20-23,27,29,36,38H,4-9,12-19,24-26H2,(H,50,60)(H,51,59,61)
InChIKeyAPLLBDWAPIUVTB-UHFFFAOYSA-N
XLogP3.11
TPSA176.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.95
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167250749) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-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-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(N6Cc7cc(NC(=O)c8cnn9cccnc89)c(N8CCN(CC(F)F)CC8)cc7C6=O)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is APLLBDWAPIUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N11O6/c46-38(47)26-53-16-18-55(19-17-53)37-22-32-28(20-35(37)50-41(60)34-23-49-57-11-1-10-48-40(34)57)25-56(43(32)62)29-8-12-52(13-9-29)24-27-6-14-54(15-7-27)30-2-3-31-33(21-30)45(64)58(44(31)63)36-4-5-39(59)51-42(36)61/h1-3,10-11,20-23,27,29,36,38H,4-9,12-19,24-26H2,(H,50,60)(H,51,59,61).
What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 877.95 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167250749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).