8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one

C22H19ClFN3O3 — CID 171611228

About 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one

8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one (PubChem CID 171611228) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one
• PubChem CID: 171611228
• Molecular Formula: C22H19ClFN3O3
• Molecular Weight: 427.86 g/mol
• Exact Mass: 427.11
• IUPAC Name: 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2F)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C22H19ClFN3O3/c1-11-7-15(13(3)29-17-5-6-18(23)26-22(17)24)21-16(8-11)19(28)12(2)20(30-21)14-9-25-27(4)10-14/h5-10,13H,1-4H3/t13-/m1/s1
• InChIKey: CCDPQXCQBUDELA-CYBMUJFWSA-N
• XLogP: 5.14
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one?

The IUPAC name of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one (CID 171611228) is 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one.

What is the SMILES notation for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one?

The canonical SMILES for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2F)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one?

The InChIKey is CCDPQXCQBUDELA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-11-7-15(13(3)29-17-5-6-18(23)26-22(17)24)21-16(8-11)19(28)12(2)20(30-21)14-9-25-27(4)10-14/h5-10,13H,1-4H3/t13-/m1/s1.

What are the key properties of 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one?

8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one has a molecular weight of 427.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one is sourced from PubChem (CID 171611228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).