4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine

C22H20FN3O2S — CID 90226220

About 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine

4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine (PubChem CID 90226220) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
• PubChem CID: 90226220
• Molecular Formula: C22H20FN3O2S
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.13
• IUPAC Name: 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
• SMILES: COc1c(N2CCOCC2)ccc(F)c1-c1c[nH]c2ncc(-c3ccsc3)cc12
• InChI: InChI=1S/C22H20FN3O2S/c1-27-21-19(26-5-7-28-8-6-26)3-2-18(23)20(21)17-12-25-22-16(17)10-15(11-24-22)14-4-9-29-13-14/h2-4,9-13H,5-8H2,1H3,(H,24,25)
• InChIKey: KLRKXIACTNTTBT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?

The IUPAC name of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine (CID 90226220) is 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine is COc1c(N2CCOCC2)ccc(F)c1-c1c[nH]c2ncc(-c3ccsc3)cc12.

What is the InChIKey of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?

The InChIKey is KLRKXIACTNTTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-27-21-19(26-5-7-28-8-6-26)3-2-18(23)20(21)17-12-25-22-16(17)10-15(11-24-22)14-4-9-29-13-14/h2-4,9-13H,5-8H2,1H3,(H,24,25).

What are the key properties of 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine?

4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine has a molecular weight of 409.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine is sourced from PubChem (CID 90226220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).