1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C23H23F2N3O — CID 158917554

About 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 158917554) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
• PubChem CID: 158917554
• Molecular Formula: C23H23F2N3O
• Molecular Weight: 395.45 g/mol
• Exact Mass: 395.18
• IUPAC Name: 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
• SMILES: CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F
• InChI: InChI=1S/C23H23F2N3O/c1-12(29)22-14-4-2-13(3-5-14)16(22)9-21-19(25)6-7-20(28-21)18-11-27-23-17(18)8-15(24)10-26-23/h6-8,10-11,13-14,16,22H,2-5,9H2,1H3,(H,26,27)/t13?,14?,16-,22-/m1/s1
• InChIKey: IGZWUAPIPQIFQI-ACIDLULZSA-N
• XLogP: 5.09
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The IUPAC name of 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 158917554) is 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

What is the SMILES notation for 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The canonical SMILES for 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ccc1F.

What is the InChIKey of 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

The InChIKey is IGZWUAPIPQIFQI-ACIDLULZSA-N. The full InChI is InChI=1S/C23H23F2N3O/c1-12(29)22-14-4-2-13(3-5-14)16(22)9-21-19(25)6-7-20(28-21)18-11-27-23-17(18)8-15(24)10-26-23/h6-8,10-11,13-14,16,22H,2-5,9H2,1H3,(H,26,27)/t13?,14?,16-,22-/m1/s1.

What are the key properties of 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?

1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 395.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 158917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).