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

C40H42F2N10O5 — CID 166536732

IUPACN-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2Cc3cc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC(F)F)cc7n6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H42F2N10O5/c41-35(42)23-57-34-18-31-26(17-32(34)45-38(54)30-19-44-51-11-1-10-43-37(30)51)22-52(47-31)27-8-12-48(13-9-27)20-24-6-14-49(15-7-24)28-2-3-29-25(16-28)21-50(40(29)56)33-4-5-36(53)46-39(33)55/h1-3,10-11,16-19,22,24,27,33,35H,4-9,12-15,20-21,23H2,(H,45,54)(H,46,53,55)
InChIKeyQQZHWEJKXCPFPQ-UHFFFAOYSA-N
MW780.84 g/mol
LogP4.29
Rot. Bonds10

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

N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166536732) has the molecular formula C40H42F2N10O5 and a molecular weight of 780.84 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166536732
Molecular FormulaC40H42F2N10O5
Molecular Weight780.84 g/mol
Exact Mass780.33
IUPAC NameN-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2Cc3cc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC(F)F)cc7n6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H42F2N10O5/c41-35(42)23-57-34-18-31-26(17-32(34)45-38(54)30-19-44-51-11-1-10-43-37(30)51)22-52(47-31)27-8-12-48(13-9-27)20-24-6-14-49(15-7-24)28-2-3-29-25(16-28)21-50(40(29)56)33-4-5-36(53)46-39(33)55/h1-3,10-11,16-19,22,24,27,33,35H,4-9,12-15,20-21,23H2,(H,45,54)(H,46,53,55)
InChIKeyQQZHWEJKXCPFPQ-UHFFFAOYSA-N
XLogP4.29
TPSA159.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-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-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166536732) is N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(n6cc7cc(NC(=O)c8cnn9cccnc89)c(OCC(F)F)cc7n6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QQZHWEJKXCPFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N10O5/c41-35(42)23-57-34-18-31-26(17-32(34)45-38(54)30-19-44-51-11-1-10-43-37(30)51)22-52(47-31)27-8-12-48(13-9-27)20-24-6-14-49(15-7-24)28-2-3-29-25(16-28)21-50(40(29)56)33-4-5-36(53)46-39(33)55/h1-3,10-11,16-19,22,24,27,33,35H,4-9,12-15,20-21,23H2,(H,45,54)(H,46,53,55).
What are the key properties of N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 780.84 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).