4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid

C29H22F2N2O5 — CID 157406830

About 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid

4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid (PubChem CID 157406830) has the molecular formula C29H22F2N2O5 and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
• PubChem CID: 157406830
• Molecular Formula: C29H22F2N2O5
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.15
• IUPAC Name: 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
• SMILES: Cc1cc2nccc(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)c2cc1C(=O)O
• InChI: InChI=1S/C29H22F2N2O5/c1-16-10-23-21(14-20(16)28(36)37)24(6-9-32-23)38-27-22(31)11-18(15-33-27)13-26(35)29(7-8-29)25(34)12-17-2-4-19(30)5-3-17/h2-6,9-11,14-15H,7-8,12-13H2,1H3,(H,36,37)
• InChIKey: NKGAPEODICXWBR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid?

The IUPAC name of 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid (CID 157406830) is 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid.

What is the SMILES notation for 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid?

The canonical SMILES for 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid is Cc1cc2nccc(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)c2cc1C(=O)O.

What is the InChIKey of 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid?

The InChIKey is NKGAPEODICXWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O5/c1-16-10-23-21(14-20(16)28(36)37)24(6-9-32-23)38-27-22(31)11-18(15-33-27)13-26(35)29(7-8-29)25(34)12-17-2-4-19(30)5-3-17/h2-6,9-11,14-15H,7-8,12-13H2,1H3,(H,36,37).

What are the key properties of 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid?

4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid has a molecular weight of 516.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid is sourced from PubChem (CID 157406830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).