3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H46F3N9O4 — CID 165137828

About 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165137828) has the molecular formula C42H46F3N9O4 and a molecular weight of 797.88 g/mol. Its IUPAC name is 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165137828
• Molecular Formula: C42H46F3N9O4
• Molecular Weight: 797.88 g/mol
• Exact Mass: 797.36
• IUPAC Name: 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CCN6CCC7(CN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)C7)C(F)(F)C6)CC5)ncn4)c3c2)CC1
• InChI: InChI=1S/C42H46F3N9O4/c1-40(11-12-40)58-26-2-4-30-28(18-26)37(50-49-30)31-19-34(47-24-46-31)52-15-9-25(10-16-52)8-14-51-17-13-41(42(44,45)23-51)21-53(22-41)32-5-3-27-29(36(32)43)20-54(39(27)57)33-6-7-35(55)48-38(33)56/h2-5,18-19,24-25,33H,6-17,20-23H2,1H3,(H,49,50)(H,48,55,56)
• InChIKey: UCKKFTNNNBRNOQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165137828) is 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CCN6CCC7(CN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)C7)C(F)(F)C6)CC5)ncn4)c3c2)CC1.

What is the InChIKey of 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UCKKFTNNNBRNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N9O4/c1-40(11-12-40)58-26-2-4-30-28(18-26)37(50-49-30)31-19-34(47-24-46-31)52-15-9-25(10-16-52)8-14-51-17-13-41(42(44,45)23-51)21-53(22-41)32-5-3-27-29(36(32)43)20-54(39(27)57)33-6-7-35(55)48-38(33)56/h2-5,18-19,24-25,33H,6-17,20-23H2,1H3,(H,49,50)(H,48,55,56).

What are the key properties of 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.88 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5,5-difluoro-7-[2-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165137828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).