3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen

C46H60FN9O5 — CID 171080296

About 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen

3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 171080296) has the molecular formula C46H60FN9O5 and a molecular weight of 838.04 g/mol. Its IUPAC name is 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
• PubChem CID: 171080296
• Molecular Formula: C46H60FN9O5
• Molecular Weight: 838.04 g/mol
• Exact Mass: 837.47
• IUPAC Name: 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
• SMILES: CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(O[C@@H]6CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)C(C)(C)C6)CC5)ncn4)c3c2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C46H56FN9O5.2H2/c1-45(2)24-31(60-29-12-19-54(20-13-29)39-23-36(48-27-49-39)42-33-22-30(61-46(3)15-16-46)4-6-35(33)51-52-42)14-21-55(45)25-28-10-17-53(18-11-28)37-7-5-32-34(41(37)47)26-56(44(32)59)38-8-9-40(57)50-43(38)58;;/h4-7,22-23,27-29,31,38H,8-21,24-26H2,1-3H3,(H,51,52)(H,50,57,58);2*1H/t31-,38?;;/m1../s1
• InChIKey: TVZQAIZHLSYVGE-RFZSHJTRSA-N
• XLogP: 6.49
• TPSA: 149.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.04
LogP ≤ 5	6.49
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-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen?

The IUPAC name of 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen (CID 171080296) is 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen.

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

The canonical SMILES for 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(O[C@@H]6CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)C(C)(C)C6)CC5)ncn4)c3c2)CC1.[H][H].[H][H].

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

The InChIKey is TVZQAIZHLSYVGE-RFZSHJTRSA-N. The full InChI is InChI=1S/C46H56FN9O5.2H2/c1-45(2)24-31(60-29-12-19-54(20-13-29)39-23-36(48-27-49-39)42-33-22-30(61-46(3)15-16-46)4-6-35(33)51-52-42)14-21-55(45)25-28-10-17-53(18-11-28)37-7-5-32-34(41(37)47)26-56(44(32)59)38-8-9-40(57)50-43(38)58;;/h4-7,22-23,27-29,31,38H,8-21,24-26H2,1-3H3,(H,51,52)(H,50,57,58);2*1H/t31-,38?;;/m1../s1.

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

3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 838.04 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 171080296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).