N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H40F3N10O5+ — CID 166537100

About N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166537100) has the molecular formula C40H40F3N10O5+ and a molecular weight of 797.82 g/mol. Its IUPAC name is N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166537100
• Molecular Formula: C40H40F3N10O5+
• Molecular Weight: 797.82 g/mol
• Exact Mass: 797.31
• IUPAC Name: N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C1CCC(/C=[N+]2\C=c3cc(NC(=O)c4cnn5cccnc45)c(OCC(F)F)cc3=N2)CC1)C1CN(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C40H39F3N10O5/c1-49(25-18-50(19-25)31-8-7-26-28(36(31)43)20-52(40(26)57)32-9-10-35(54)47-39(32)56)24-5-3-22(4-6-24)16-51-17-23-13-30(33(14-29(23)48-51)58-21-34(41)42)46-38(55)27-15-45-53-12-2-11-44-37(27)53/h2,7-8,11-17,22,24-25,32,34H,3-6,9-10,18-21H2,1H3,(H-,46,47,54,55,56)/p+1/b51-16+
• InChIKey: UTUGBHZDINXVPP-LTGHOYAMSA-O
• XLogP: 2.27
• TPSA: 156.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.82
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166537100) is N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C1CCC(/C=[N+]2\C=c3cc(NC(=O)c4cnn5cccnc45)c(OCC(F)F)cc3=N2)CC1)C1CN(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UTUGBHZDINXVPP-LTGHOYAMSA-O. The full InChI is InChI=1S/C40H39F3N10O5/c1-49(25-18-50(19-25)31-8-7-26-28(36(31)43)20-52(40(26)57)32-9-10-35(54)47-39(32)56)24-5-3-22(4-6-24)16-51-17-23-13-30(33(14-29(23)48-51)58-21-34(41)42)46-38(55)27-15-45-53-12-2-11-44-37(27)53/h2,7-8,11-17,22,24-25,32,34H,3-6,9-10,18-21H2,1H3,(H-,46,47,54,55,56)/p+1/b51-16+.

What are the key properties of N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 797.82 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-6-(2,2-difluoroethoxy)-2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]-methylamino]cyclohexyl]methylidene]indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166537100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).