1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C26H31FN4O3 — CID 90412807

About 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 90412807) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 90412807
• Molecular Formula: C26H31FN4O3
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCC(O)CC4)CC3)cc12
• InChI: InChI=1S/C26H31FN4O3/c1-34-24-3-2-18(27)14-21(24)20-4-9-28-26-22(20)15-23(29-26)17-5-12-31(13-6-17)25(33)16-30-10-7-19(32)8-11-30/h2-4,9,14-15,17,19,32H,5-8,10-13,16H2,1H3,(H,28,29)
• InChIKey: WVSZDXZJJGEONZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 90412807) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCC(O)CC4)CC3)cc12.

What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is WVSZDXZJJGEONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-34-24-3-2-18(27)14-21(24)20-4-9-28-26-22(20)15-23(29-26)17-5-12-31(13-6-17)25(33)16-30-10-7-19(32)8-11-30/h2-4,9,14-15,17,19,32H,5-8,10-13,16H2,1H3,(H,28,29).

What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 466.56 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 90412807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).