2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione

C27H16BrF2N5O3 — CID 146591981

About 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione

2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione (PubChem CID 146591981) has the molecular formula C27H16BrF2N5O3 and a molecular weight of 576.36 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione
• PubChem CID: 146591981
• Molecular Formula: C27H16BrF2N5O3
• Molecular Weight: 576.36 g/mol
• Exact Mass: 575.04
• IUPAC Name: 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione
• SMILES: C[C@H](Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1nc(Br)ccc1-n1cccn1
• InChI: InChI=1S/C27H16BrF2N5O3/c1-14(23-20(7-8-22(28)32-23)34-10-4-9-31-34)38-21-12-15-11-16(29)13-19(30)24(15)33-25(21)35-26(36)17-5-2-3-6-18(17)27(35)37/h2-14H,1H3/t14-/m0/s1
• InChIKey: GCHCIBVVJZDKBH-AWEZNQCLSA-N
• XLogP: 5.80
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.36
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione (CID 146591981) is 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione is C[C@H](Oc1cc2cc(F)cc(F)c2nc1N1C(=O)c2ccccc2C1=O)c1nc(Br)ccc1-n1cccn1.

What is the InChIKey of 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione?

The InChIKey is GCHCIBVVJZDKBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H16BrF2N5O3/c1-14(23-20(7-8-22(28)32-23)34-10-4-9-31-34)38-21-12-15-11-16(29)13-19(30)24(15)33-25(21)35-26(36)17-5-2-3-6-18(17)27(35)37/h2-14H,1H3/t14-/m0/s1.

What are the key properties of 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione?

2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione has a molecular weight of 576.36 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-(6-bromo-3-pyrazol-1-yl-2-pyridinyl)ethoxy]-6,8-difluoroquinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146591981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).