2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione

C32H22F2N6O4 — CID 146864285

About 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione

2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione (PubChem CID 146864285) has the molecular formula C32H22F2N6O4 and a molecular weight of 592.56 g/mol. Its IUPAC name is 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione
• PubChem CID: 146864285
• Molecular Formula: C32H22F2N6O4
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.17
• IUPAC Name: 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione
• SMILES: CC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N3C(=O)c4ccccc4C3=O)cc21
• InChI: InChI=1S/C32H22F2N6O4/c1-17(41)16-39-26-14-24(27(11-20(26)15-36-39)38-9-5-8-35-38)18(2)44-28-12-19-10-21(33)13-25(34)29(19)37-30(28)40-31(42)22-6-3-4-7-23(22)32(40)43/h3-15,18H,16H2,1-2H3/t18-/m0/s1
• InChIKey: SLNXGCDZBZBYBO-SFHVURJKSA-N
• XLogP: 5.58
• TPSA: 112.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione (CID 146864285) is 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione is CC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)cc(F)c4nc3N3C(=O)c4ccccc4C3=O)cc21.

What is the InChIKey of 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The InChIKey is SLNXGCDZBZBYBO-SFHVURJKSA-N. The full InChI is InChI=1S/C32H22F2N6O4/c1-17(41)16-39-26-14-24(27(11-20(26)15-36-39)38-9-5-8-35-38)18(2)44-28-12-19-10-21(33)13-25(34)29(19)37-30(28)40-31(42)22-6-3-4-7-23(22)32(40)43/h3-15,18H,16H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione?

2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione has a molecular weight of 592.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,8-difluoro-3-[(1S)-1-[1-(2-oxopropyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146864285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).