1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C27H33FN4O5 — CID 126741447

About 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741447) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126741447
• Molecular Formula: C27H33FN4O5
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c12
• InChI: InChI=1S/C27H33FN4O5/c1-16(2)23-22-21(36-15-17-10-12-31(13-11-17)26(35)37-27(3,4)5)14-20(25(33)34)29-24(22)32(30-23)19-8-6-18(28)7-9-19/h6-9,14,16-17H,10-13,15H2,1-5H3,(H,33,34)
• InChIKey: SKPVSFLHFARIRU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741447) is 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c12.

What is the InChIKey of 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is SKPVSFLHFARIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-16(2)23-22-21(36-15-17-10-12-31(13-11-17)26(35)37-27(3,4)5)14-20(25(33)34)29-24(22)32(30-23)19-8-6-18(28)7-9-19/h6-9,14,16-17H,10-13,15H2,1-5H3,(H,33,34).

What are the key properties of 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 512.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).