N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H49F2N10O4+ — CID 177134897

About N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177134897) has the molecular formula C43H49F2N10O4+ and a molecular weight of 807.93 g/mol. Its IUPAC name is N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177134897
• Molecular Formula: C43H49F2N10O4+
• Molecular Weight: 807.93 g/mol
• Exact Mass: 807.39
• IUPAC Name: N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)c1cc2c(cc1NC(=O)c1cnn3cccnc13)=C/[N+](=C/C1CCC(N3CCN(CC4CN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)CC3)CC1)N=2
• InChI: InChI=1S/C43H48F2N10O4/c1-43(2,59)33-19-36-28(16-37(33)48-42(58)32-20-47-55-11-3-10-46-40(32)55)25-54(50-36)24-26-4-6-29(7-5-26)52-14-12-51(13-15-52)21-27-22-53(23-27)30-17-34(44)39(35(45)18-30)31-8-9-38(56)49-41(31)57/h3,10-11,16-20,24-27,29,31,59H,4-9,12-15,21-23H2,1-2H3,(H-,48,49,56,57,58)/p+1/b54-24-/t26?,29?,31-/m1/s1
• InChIKey: LVBXSESGFLMMKZ-OBXYREPMSA-O
• XLogP: 2.69
• TPSA: 150.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.93
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
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-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177134897) is N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)c1cc2c(cc1NC(=O)c1cnn3cccnc13)=C/[N+](=C/C1CCC(N3CCN(CC4CN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)CC3)CC1)N=2.

What is the InChIKey of N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LVBXSESGFLMMKZ-OBXYREPMSA-O. The full InChI is InChI=1S/C43H48F2N10O4/c1-43(2,59)33-19-36-28(16-37(33)48-42(58)32-20-47-55-11-3-10-46-40(32)55)25-54(50-36)24-26-4-6-29(7-5-26)52-14-12-51(13-15-52)21-27-22-53(23-27)30-17-34(44)39(35(45)18-30)31-8-9-38(56)49-41(31)57/h3,10-11,16-20,24-27,29,31,59H,4-9,12-15,21-23H2,1-2H3,(H-,48,49,56,57,58)/p+1/b54-24-/t26?,29?,31-/m1/s1.

What are the key properties of N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 807.93 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]methylidene]-6-(2-hydroxypropan-2-yl)indazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177134897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).