3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H23ClFN7O2 — CID 155239607

About 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155239607) has the molecular formula C27H23ClFN7O2 and a molecular weight of 531.98 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155239607
• Molecular Formula: C27H23ClFN7O2
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccc3ccccc32)c1F
• InChI: InChI=1S/C27H23ClFN7O2/c28-16-11-17-22(34-35-23(17)30-12-16)25-32-24(31-21-15-7-5-14(6-8-15)19(21)27(37)38)20(29)26(33-25)36-10-9-13-3-1-2-4-18(13)36/h1-4,9-12,14-15,19,21H,5-8H2,(H,37,38)(H,30,34,35)(H,31,32,33)
• InChIKey: YXPKGLNGYOVXBE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155239607) is 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccc3ccccc32)c1F.

What is the InChIKey of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is YXPKGLNGYOVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7O2/c28-16-11-17-22(34-35-23(17)30-12-16)25-32-24(31-21-15-7-5-14(6-8-15)19(21)27(37)38)20(29)26(33-25)36-10-9-13-3-1-2-4-18(13)36/h1-4,9-12,14-15,19,21H,5-8H2,(H,37,38)(H,30,34,35)(H,31,32,33).

What are the key properties of 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 531.98 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-indol-1-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155239607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).