3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol

C24H26FN3O3 — CID 90421476

About 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol

3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol (PubChem CID 90421476) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol
• PubChem CID: 90421476
• Molecular Formula: C24H26FN3O3
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.20
• IUPAC Name: 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4CC(O)CO)cc12
• InChI: InChI=1S/C24H26FN3O3/c1-31-23-5-2-15(25)10-20(23)19-6-7-26-24-21(19)11-22(27-24)14-8-16-3-4-17(9-14)28(16)12-18(30)13-29/h2,5-8,10-11,16-18,29-30H,3-4,9,12-13H2,1H3,(H,26,27)
• InChIKey: OYKMGKHMOLIWKB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 81.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol?

The IUPAC name of 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol (CID 90421476) is 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol.

What is the SMILES notation for 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol?

The canonical SMILES for 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4CC(O)CO)cc12.

What is the InChIKey of 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol?

The InChIKey is OYKMGKHMOLIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-31-23-5-2-15(25)10-20(23)19-6-7-26-24-21(19)11-22(27-24)14-8-16-3-4-17(9-14)28(16)12-18(30)13-29/h2,5-8,10-11,16-18,29-30H,3-4,9,12-13H2,1H3,(H,26,27).

What are the key properties of 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol?

3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol has a molecular weight of 423.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]propane-1,2-diol is sourced from PubChem (CID 90421476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).