1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H29FN4O3 — CID 126743259

About 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743259) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126743259
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12
• InChI: InChI=1S/C28H29FN4O3/c1-17(2)26-25-23(18-7-9-20(10-8-18)32(3)21-11-13-36-14-12-21)16-24(28(34)35)30-27(25)33(31-26)22-6-4-5-19(29)15-22/h4-10,15-17,21H,11-14H2,1-3H3,(H,34,35)
• InChIKey: IVQIUACZXITFOZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743259) is 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12.

What is the InChIKey of 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is IVQIUACZXITFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-17(2)26-25-23(18-7-9-20(10-8-18)32(3)21-11-13-36-14-12-21)16-24(28(34)35)30-27(25)33(31-26)22-6-4-5-19(29)15-22/h4-10,15-17,21H,11-14H2,1-3H3,(H,34,35).

What are the key properties of 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).