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

C26H21ClFN3O4 — CID 156876733

IUPAC6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C26H21ClFN3O4/c1-13-7-18(14(2)29-20-5-6-22(27)30-24(20)26(33)34)25-19(8-13)21(32)10-23(35-25)31-11-15-3-4-17(28)9-16(15)12-31/h3-10,14,29H,11-12H2,1-2H3,(H,33,34)
InChIKeyHRGYJXYEZWCGDG-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.68
Rot. Bonds5

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

6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 156876733) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID156876733
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Name6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C26H21ClFN3O4/c1-13-7-18(14(2)29-20-5-6-22(27)30-24(20)26(33)34)25-19(8-13)21(32)10-23(35-25)31-11-15-3-4-17(28)9-16(15)12-31/h3-10,14,29H,11-12H2,1-2H3,(H,33,34)
InChIKeyHRGYJXYEZWCGDG-UHFFFAOYSA-N
XLogP5.68
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.68
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-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 156876733) is 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is HRGYJXYEZWCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-13-7-18(14(2)29-20-5-6-22(27)30-24(20)26(33)34)25-19(8-13)21(32)10-23(35-25)31-11-15-3-4-17(28)9-16(15)12-31/h3-10,14,29H,11-12H2,1-2H3,(H,33,34).
What are the key properties of 6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 493.92 g/mol, XLogP of 5.68, 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-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).