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

C40H45FN8O5 — CID 170740913

IUPACN-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O
InChIInChI=1S/C40H45FN8O5/c1-24(2)54-35-20-31-26(18-34(35)44-39(52)32-21-43-49-13-3-12-42-37(32)49)23-48(40(31)53)27-10-14-46(15-11-27)22-25-8-16-47(17-9-25)28-4-5-29(33(41)19-28)30-6-7-36(50)45-38(30)51/h3-5,12-13,18-21,24-25,27,30H,6-11,14-17,22-23H2,1-2H3,(H,44,52)(H,45,50,51)
InChIKeyKBZVSGMGOVKJJE-UHFFFAOYSA-N
MW736.85 g/mol
LogP4.76
Rot. Bonds9

About N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170740913) has the molecular formula C40H45FN8O5 and a molecular weight of 736.85 g/mol. Its IUPAC name is N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170740913
Molecular FormulaC40H45FN8O5
Molecular Weight736.85 g/mol
Exact Mass736.35
IUPAC NameN-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O
InChIInChI=1S/C40H45FN8O5/c1-24(2)54-35-20-31-26(18-34(35)44-39(52)32-21-43-49-13-3-12-42-37(32)49)23-48(40(31)53)27-10-14-46(15-11-27)22-25-8-16-47(17-9-25)28-4-5-29(33(41)19-28)30-6-7-36(50)45-38(30)51/h3-5,12-13,18-21,24-25,27,30H,6-11,14-17,22-23H2,1-2H3,(H,44,52)(H,45,50,51)
InChIKeyKBZVSGMGOVKJJE-UHFFFAOYSA-N
XLogP4.76
TPSA141.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.85
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170740913) is N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O.
What is the InChIKey of N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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 KBZVSGMGOVKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN8O5/c1-24(2)54-35-20-31-26(18-34(35)44-39(52)32-21-43-49-13-3-12-42-37(32)49)23-48(40(31)53)27-10-14-46(15-11-27)22-25-8-16-47(17-9-25)28-4-5-29(33(41)19-28)30-6-7-36(50)45-38(30)51/h3-5,12-13,18-21,24-25,27,30H,6-11,14-17,22-23H2,1-2H3,(H,44,52)(H,45,50,51).
What are the key properties of N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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 736.85 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-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 170740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).