3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H53FN10O4 — CID 165136903

About 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165136903) has the molecular formula C44H53FN10O4 and a molecular weight of 804.97 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165136903
• Molecular Formula: C44H53FN10O4
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.42
• IUPAC Name: 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CC6CCC(CN7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)c3c2)CC1
• InChI: InChI=1S/C44H53FN10O4/c1-44(12-13-44)59-30-6-8-34-32(22-30)41(50-49-34)35-23-38(47-27-46-35)54-20-16-52(17-21-54)25-29-4-2-28(3-5-29)24-51-14-18-53(19-15-51)36-9-7-31-33(40(36)45)26-55(43(31)58)37-10-11-39(56)48-42(37)57/h6-9,22-23,27-29,37H,2-5,10-21,24-26H2,1H3,(H,49,50)(H,48,56,57)
• InChIKey: QKXMWUWFPMSQJV-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 143.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165136903) is 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(CC6CCC(CN7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)c3c2)CC1.

What is the InChIKey of 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QKXMWUWFPMSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN10O4/c1-44(12-13-44)59-30-6-8-34-32(22-30)41(50-49-34)35-23-38(47-27-46-35)54-20-16-52(17-21-54)25-29-4-2-28(3-5-29)24-51-14-18-53(19-15-51)36-9-7-31-33(40(36)45)26-55(43(31)58)37-10-11-39(56)48-42(37)57/h6-9,22-23,27-29,37H,2-5,10-21,24-26H2,1H3,(H,49,50)(H,48,56,57).

What are the key properties of 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 804.97 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165136903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).