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

C41H44F2N10O6 — CID 166537415

IUPACN-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C1CCC(n2cc3cc(NC(=O)c4cnn5cccnc45)c(OCC(F)F)cc3n2)CC1)C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)CC1
InChIInChI=1S/C41H44F2N10O6/c1-49(25-11-15-50(16-12-25)27-7-8-28-29(18-27)41(58)53(40(28)57)33-9-10-36(54)47-39(33)56)24-3-5-26(6-4-24)52-21-23-17-32(34(19-31(23)48-52)59-22-35(42)43)46-38(55)30-20-45-51-14-2-13-44-37(30)51/h2,7-8,13-14,17-21,24-26,33,35,40,57H,3-6,9-12,15-16,22H2,1H3,(H,46,55)(H,47,54,56)
InChIKeyPYHOTHRAQITCAH-UHFFFAOYSA-N
MW810.86 g/mol
LogP4.31
Rot. Bonds10

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

N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166537415) has the molecular formula C41H44F2N10O6 and a molecular weight of 810.86 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166537415
Molecular FormulaC41H44F2N10O6
Molecular Weight810.86 g/mol
Exact Mass810.34
IUPAC NameN-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C1CCC(n2cc3cc(NC(=O)c4cnn5cccnc45)c(OCC(F)F)cc3n2)CC1)C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)CC1
InChIInChI=1S/C41H44F2N10O6/c1-49(25-11-15-50(16-12-25)27-7-8-28-29(18-27)41(58)53(40(28)57)33-9-10-36(54)47-39(33)56)24-3-5-26(6-4-24)52-21-23-17-32(34(19-31(23)48-52)59-22-35(42)43)46-38(55)30-20-45-51-14-2-13-44-37(30)51/h2,7-8,13-14,17-21,24-26,33,35,40,57H,3-6,9-12,15-16,22H2,1H3,(H,46,55)(H,47,54,56)
InChIKeyPYHOTHRAQITCAH-UHFFFAOYSA-N
XLogP4.31
TPSA179.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]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-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166537415) is N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C1CCC(n2cc3cc(NC(=O)c4cnn5cccnc45)c(OCC(F)F)cc3n2)CC1)C1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)CC1.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PYHOTHRAQITCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N10O6/c1-49(25-11-15-50(16-12-25)27-7-8-28-29(18-27)41(58)53(40(28)57)33-9-10-36(54)47-39(33)56)24-3-5-26(6-4-24)52-21-23-17-32(34(19-31(23)48-52)59-22-35(42)43)46-38(55)30-20-45-51-14-2-13-44-37(30)51/h2,7-8,13-14,17-21,24-26,33,35,40,57H,3-6,9-12,15-16,22H2,1H3,(H,46,55)(H,47,54,56).
What are the key properties of N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 810.86 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166537415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).