(2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H28FN5O4 — CID 155531467

About (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155531467) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155531467
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CCOc1ccc(-n2cc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2=O)cc1
• InChI: InChI=1S/C28H28FN5O4/c1-2-38-19-9-7-18(8-10-19)34-14-22(21-13-31-25-20(21)11-17(29)12-30-25)32-26(27(34)35)33-24-16-5-3-15(4-6-16)23(24)28(36)37/h7-16,23-24H,2-6H2,1H3,(H,30,31)(H,32,33)(H,36,37)/t15?,16?,23-,24-/m0/s1
• InChIKey: XVEGWLNYEJASBU-DNCLFQFYSA-N
• XLogP: 4.61
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155531467) is (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CCOc1ccc(-n2cc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2=O)cc1.

What is the InChIKey of (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is XVEGWLNYEJASBU-DNCLFQFYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-2-38-19-9-7-18(8-10-19)34-14-22(21-13-31-25-20(21)11-17(29)12-30-25)32-26(27(34)35)33-24-16-5-3-15(4-6-16)23(24)28(36)37/h7-16,23-24H,2-6H2,1H3,(H,30,31)(H,32,33)(H,36,37)/t15?,16?,23-,24-/m0/s1.

What are the key properties of (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 517.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155531467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).