7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene

C29H30F4N4O5 — CID 177013648

About 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene

7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene (PubChem CID 177013648) has the molecular formula C29H30F4N4O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene.

Molecular Properties

• Compound Name: 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene
• PubChem CID: 177013648
• Molecular Formula: C29H30F4N4O5
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.22
• IUPAC Name: 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C(=O)O)nn(C3CCOCC3)c21.Cc1ccc(F)cc1
• InChI: InChI=1S/C22H23F3N4O5.C7H7F/c1-2-28-19-15(17(21(32)33)27-29(19)14-6-8-34-9-7-14)11-16(20(28)31)26-18(30)12-4-3-5-13(10-12)22(23,24)25;1-6-2-4-7(8)5-3-6/h3-5,10,14,16H,2,6-9,11H2,1H3,(H,26,30)(H,32,33);2-5H,1H3
• InChIKey: QJWDSVYTADRASX-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene?

The IUPAC name of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene (CID 177013648) is 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene.

What is the SMILES notation for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene?

The canonical SMILES for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C(=O)O)nn(C3CCOCC3)c21.Cc1ccc(F)cc1.

What is the InChIKey of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene?

The InChIKey is QJWDSVYTADRASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5.C7H7F/c1-2-28-19-15(17(21(32)33)27-29(19)14-6-8-34-9-7-14)11-16(20(28)31)26-18(30)12-4-3-5-13(10-12)22(23,24)25;1-6-2-4-7(8)5-3-6/h3-5,10,14,16H,2,6-9,11H2,1H3,(H,26,30)(H,32,33);2-5H,1H3.

What are the key properties of 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene?

7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene has a molecular weight of 590.57 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid;1-fluoro-4-methylbenzene is sourced from PubChem (CID 177013648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).