1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

C22H20F2N6O — CID 158898336

About 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 158898336) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
• PubChem CID: 158898336
• Molecular Formula: C22H20F2N6O
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.17
• IUPAC Name: 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
• SMILES: [C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(C)=O)nc1-c1[nH]nc2ncc(F)cc12
• InChI: InChI=1S/C22H20F2N6O/c1-10(31)17-11-3-5-12(6-4-11)18(17)27-22-15(24)8-16(25-2)20(28-22)19-14-7-13(23)9-26-21(14)30-29-19/h7-9,11-12,17-18H,3-6H2,1H3,(H,27,28)(H,26,29,30)/t11?,12?,17-,18?/m0/s1
• InChIKey: DWRZSOWFYNOKCW-BCFKKSPQSA-N
• XLogP: 4.65
• TPSA: 87.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?

The IUPAC name of 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (CID 158898336) is 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.

What is the SMILES notation for 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?

The canonical SMILES for 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is [C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(C)=O)nc1-c1[nH]nc2ncc(F)cc12.

What is the InChIKey of 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?

The InChIKey is DWRZSOWFYNOKCW-BCFKKSPQSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-10(31)17-11-3-5-12(6-4-11)18(17)27-22-15(24)8-16(25-2)20(28-22)19-14-7-13(23)9-26-21(14)30-29-19/h7-9,11-12,17-18H,3-6H2,1H3,(H,27,28)(H,26,29,30)/t11?,12?,17-,18?/m0/s1.

What are the key properties of 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?

1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 422.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 158898336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).