3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C23H22F3N5O2 — CID 158172613

About 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158172613) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158172613
• Molecular Formula: C23H22F3N5O2
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.17
• IUPAC Name: 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2(F)CC2)c1F
• InChI: InChI=1S/C23H22F3N5O2/c24-12-7-14-18(30-31-20(14)27-9-12)21-28-15(17(25)19(29-21)23(26)5-6-23)8-13-10-1-3-11(4-2-10)16(13)22(32)33/h7,9-11,13,16H,1-6,8H2,(H,32,33)(H,27,30,31)
• InChIKey: VQUDMANPDSFYEC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158172613) is 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(C2(F)CC2)c1F.

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

The InChIKey is VQUDMANPDSFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-12-7-14-18(30-31-20(14)27-9-12)21-28-15(17(25)19(29-21)23(26)5-6-23)8-13-10-1-3-11(4-2-10)16(13)22(32)33/h7,9-11,13,16H,1-6,8H2,(H,32,33)(H,27,30,31).

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

3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-6-(1-fluorocyclopropyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158172613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).