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

C25H19ClFN3O4 — CID 156876279

IUPAC6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCC(Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccccc4C3)oc12
InChIInChI=1S/C25H19ClFN3O4/c1-13(28-19-6-7-21(26)29-23(19)25(32)33)17-8-16(27)9-18-20(31)10-22(34-24(17)18)30-11-14-4-2-3-5-15(14)12-30/h2-10,13,28H,11-12H2,1H3,(H,32,33)
InChIKeyLCCPNBQNYQNYDV-UHFFFAOYSA-N
MW479.90 g/mol
LogP5.37
Rot. Bonds5

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

6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 156876279) has the molecular formula C25H19ClFN3O4 and a molecular weight of 479.90 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID156876279
Molecular FormulaC25H19ClFN3O4
Molecular Weight479.90 g/mol
Exact Mass479.10
IUPAC Name6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCC(Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccccc4C3)oc12
InChIInChI=1S/C25H19ClFN3O4/c1-13(28-19-6-7-21(26)29-23(19)25(32)33)17-8-16(27)9-18-20(31)10-22(34-24(17)18)30-11-14-4-2-3-5-15(14)12-30/h2-10,13,28H,11-12H2,1H3,(H,32,33)
InChIKeyLCCPNBQNYQNYDV-UHFFFAOYSA-N
XLogP5.37
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 156876279) is 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is CC(Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)cc(N3Cc4ccccc4C3)oc12.
What is the InChIKey of 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is LCCPNBQNYQNYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4/c1-13(28-19-6-7-21(26)29-23(19)25(32)33)17-8-16(27)9-18-20(31)10-22(34-24(17)18)30-11-14-4-2-3-5-15(14)12-30/h2-10,13,28H,11-12H2,1H3,(H,32,33).
What are the key properties of 6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 479.90 g/mol, XLogP of 5.37, 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-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).