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

C45H54FN9O5 — CID 171080241

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

3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171080241) has the molecular formula C45H54FN9O5 and a molecular weight of 819.98 g/mol. Its IUPAC name is 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171080241
• Molecular Formula: C45H54FN9O5
• Molecular Weight: 819.98 g/mol
• Exact Mass: 819.42
• IUPAC Name: 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(N2CCC(OC3CCC(CN4CCN(c5cc(-c6n[nH]c7ccc(OC8(C)CC8)cc67)ncn5)CC4)CC3)CC2)c(F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C45H54FN9O5/c1-27-21-37(41(46)33-25-55(44(58)40(27)33)36-9-10-39(56)49-43(36)57)53-15-11-30(12-16-53)59-29-5-3-28(4-6-29)24-52-17-19-54(20-18-52)38-23-35(47-26-48-38)42-32-22-31(60-45(2)13-14-45)7-8-34(32)50-51-42/h7-8,21-23,26,28-30,36H,3-6,9-20,24-25H2,1-2H3,(H,50,51)(H,49,56,57)
• InChIKey: MMPCWXISESNYDH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.98
LogP ≤ 5	5.53
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-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171080241) is 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(N2CCC(OC3CCC(CN4CCN(c5cc(-c6n[nH]c7ccc(OC8(C)CC8)cc67)ncn5)CC4)CC3)CC2)c(F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is MMPCWXISESNYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN9O5/c1-27-21-37(41(46)33-25-55(44(58)40(27)33)36-9-10-39(56)49-43(36)57)53-15-11-30(12-16-53)59-29-5-3-28(4-6-29)24-52-17-19-54(20-18-52)38-23-35(47-26-48-38)42-32-22-31(60-45(2)13-14-45)7-8-34(32)50-51-42/h7-8,21-23,26,28-30,36H,3-6,9-20,24-25H2,1-2H3,(H,50,51)(H,49,56,57).

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

3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 819.98 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-4-methyl-6-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171080241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).