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

C25H20ClFN2O4 — CID 174163918

IUPAC6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(C)c(F)c3)cc(=O)c2c1
InChIInChI=1S/C25H20ClFN2O4/c1-12-8-16(14(3)28-19-6-7-22(26)29-23(19)25(31)32)24-17(9-12)20(30)11-21(33-24)15-5-4-13(2)18(27)10-15/h4-11,14,28H,1-3H3,(H,31,32)
InChIKeyDQYVVECESDOXBA-UHFFFAOYSA-N
MW466.90 g/mol
LogP6.14
Rot. Bonds5

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

6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 174163918) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID174163918
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(C)c(F)c3)cc(=O)c2c1
InChIInChI=1S/C25H20ClFN2O4/c1-12-8-16(14(3)28-19-6-7-22(26)29-23(19)25(31)32)24-17(9-12)20(30)11-21(33-24)15-5-4-13(2)18(27)10-15/h4-11,14,28H,1-3H3,(H,31,32)
InChIKeyDQYVVECESDOXBA-UHFFFAOYSA-N
XLogP6.14
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163963
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
6-chloro-3-[1-[6-methyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147261
6-chloro-3-[1-(6-methyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 166111776
6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147123
6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 174163918) is 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(C)c(F)c3)cc(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is DQYVVECESDOXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-12-8-16(14(3)28-19-6-7-22(26)29-23(19)25(31)32)24-17(9-12)20(30)11-21(33-24)15-5-4-13(2)18(27)10-15/h4-11,14,28H,1-3H3,(H,31,32).
What are the key properties of 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 466.90 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 174163918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).