6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid

C23H18F4N2O4 — CID 141276724

IUPAC6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(C(=O)O)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C23H18F4N2O4/c1-23(2,3)33-22(32)29(20-15(25)5-4-6-16(20)26)18-10-9-14(21(30)31)19(28-18)13-8-7-12(24)11-17(13)27/h4-11H,1-3H3,(H,30,31)
InChIKeyAFNKOTQGDTVZER-UHFFFAOYSA-N
MW462.40 g/mol
LogP6.08
Rot. Bonds4

About 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid

6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid (PubChem CID 141276724) has the molecular formula C23H18F4N2O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid
PubChem CID141276724
Molecular FormulaC23H18F4N2O4
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1ccc(C(=O)O)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F
InChIInChI=1S/C23H18F4N2O4/c1-23(2,3)33-22(32)29(20-15(25)5-4-6-16(20)26)18-10-9-14(21(30)31)19(28-18)13-8-7-12(24)11-17(13)27/h4-11H,1-3H3,(H,30,31)
InChIKeyAFNKOTQGDTVZER-UHFFFAOYSA-N
XLogP6.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 2d
CID 5330818
6-Amino-2-phenylpyridine-3-carboxylic acid
CID 118710365
6-(2,6-Difluoro-phenylamino)-2-(4-fluoro-phenyl)-nicotinic acid methyl ester
CID 9820147
Ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 9977681
Ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10434470
5-[6-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11429764
3-[4-(4-Fluorophenyl)-6-methylpyrimidin-2-yl]benzoic acid
CID 11551310
2-(2,4-Difluoroanilino)-6-ethyl-5-fluoropyridine-3-carboxylic acid
CID 13849314
6-Fluoro-1-(4-fluorophenyl)-7-(3-hydroxyprop-1-en-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14883361
1-(2,4-Difluorophenyl)-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14883362
Ethyl 6-(tert-butoxycarbonyl(2,6-difluorophenyl)amino)-2-(2,4-difluorophenyl)nicotinate
CID 21062880
methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate
CID 21062882

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid (CID 141276724) is 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(c1ccc(C(=O)O)c(-c2ccc(F)cc2F)n1)c1c(F)cccc1F.
What is the InChIKey of 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is AFNKOTQGDTVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O4/c1-23(2,3)33-22(32)29(20-15(25)5-4-6-16(20)26)18-10-9-14(21(30)31)19(28-18)13-8-7-12(24)11-17(13)27/h4-11H,1-3H3,(H,30,31).
What are the key properties of 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid?
6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 462.40 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 141276724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).