(2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H21FN4O2S — CID 170115757

About (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170115757) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 170115757
• Molecular Formula: C23H21FN4O2S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.14
• IUPAC Name: (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)nc2ccsc12
• InChI: InChI=1S/C23H21FN4O2S/c24-13-7-14-15(10-26-22(14)25-9-13)17-8-18(21-16(27-17)5-6-31-21)28-20-12-3-1-11(2-4-12)19(20)23(29)30/h5-12,19-20H,1-4H2,(H,25,26)(H,27,28)(H,29,30)/t11?,12?,19-,20?/m0/s1
• InChIKey: KGUGIWACVJQKNK-LRRHPACXSA-N
• XLogP: 5.28
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170115757) is (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(F)cc23)nc2ccsc12.

What is the InChIKey of (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is KGUGIWACVJQKNK-LRRHPACXSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-13-7-14-15(10-26-22(14)25-9-13)17-8-18(21-16(27-17)5-6-31-21)28-20-12-3-1-11(2-4-12)19(20)23(29)30/h5-12,19-20H,1-4H2,(H,25,26)(H,27,28)(H,29,30)/t11?,12?,19-,20?/m0/s1.

What are the key properties of (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170115757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).