6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

C25H18ClF2N3O4 — CID 156876706

About 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 156876706) has the molecular formula C25H18ClF2N3O4 and a molecular weight of 497.89 g/mol. Its IUPAC name is 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• PubChem CID: 156876706
• Molecular Formula: C25H18ClF2N3O4
• Molecular Weight: 497.89 g/mol
• Exact Mass: 497.10
• IUPAC Name: 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• SMILES: CC(Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12
• InChI: InChI=1S/C25H18ClF2N3O4/c1-12(29-19-4-5-21(26)30-23(19)25(33)34)17-7-16(28)8-18-20(32)9-22(35-24(17)18)31-10-13-2-3-15(27)6-14(13)11-31/h2-9,12,29H,10-11H2,1H3,(H,33,34)
• InChIKey: FNFZXNHQYVHLSP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 156876706) is 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is CC(Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccc(F)cc4C3)oc12.

What is the InChIKey of 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The InChIKey is FNFZXNHQYVHLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N3O4/c1-12(29-19-4-5-21(26)30-23(19)25(33)34)17-7-16(28)8-18-20(32)9-22(35-24(17)18)31-10-13-2-3-15(27)6-14(13)11-31/h2-9,12,29H,10-11H2,1H3,(H,33,34).

What are the key properties of 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 497.89 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).