2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

C28H20FN5O4 — CID 146591776

About 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione

2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (PubChem CID 146591776) has the molecular formula C28H20FN5O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
• PubChem CID: 146591776
• Molecular Formula: C28H20FN5O4
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione
• SMILES: COc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1
• InChI: InChI=1S/C28H20FN5O4/c1-16(25-22(33-13-5-12-30-33)10-11-24(32-25)37-2)38-23-15-17-14-18(29)8-9-21(17)31-26(23)34-27(35)19-6-3-4-7-20(19)28(34)36/h3-16H,1-2H3/t16-/m0/s1
• InChIKey: UBBNTCVSRBSOQN-INIZCTEOSA-N
• XLogP: 4.90
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione (CID 146591776) is 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is COc1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1.

What is the InChIKey of 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?

The InChIKey is UBBNTCVSRBSOQN-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20FN5O4/c1-16(25-22(33-13-5-12-30-33)10-11-24(32-25)37-2)38-23-15-17-14-18(29)8-9-21(17)31-26(23)34-27(35)19-6-3-4-7-20(19)28(34)36/h3-16H,1-2H3/t16-/m0/s1.

What are the key properties of 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione?

2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione has a molecular weight of 509.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-3-[(1S)-1-(6-methoxy-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146591776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).