5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C21H14Cl2F2N2O3 — CID 166869451

IUPAC5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)
InChIKeyXEMOPYVMWRMQKB-UHFFFAOYSA-N
MW451.26 g/mol
LogP5.21
Rot. Bonds6

About 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 166869451) has the molecular formula C21H14Cl2F2N2O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID166869451
Molecular FormulaC21H14Cl2F2N2O3
Molecular Weight451.26 g/mol
Exact Mass450.03
IUPAC Name5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)
InChIKeyXEMOPYVMWRMQKB-UHFFFAOYSA-N
XLogP5.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
2,3-Dichloro-N-[[4,4-difluoro-1-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]cyclohexyl]methyl]benzamide
CID 86716316
Bis(3-chloro-4-methylphenyl)boranyl pyridine-2-carboxylate
CID 10475087
5-[Bis[(3-chlorophenyl)methyl]amino]pyridine-2-carboxylic acid
CID 12640230
5-(3-Chlorophenyl)pyridine-2-carboxylic acid
CID 50998560
5-[[(2,3-Dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 166869445
5-[(3-Chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
CID 12640229
5-[2-(4-Chloro-phenyl)-vinyl]-pyridine-2-carboxylic acid
CID 15121207
(S)-3-amino-5-((N-(1-(2,3-dichlorophenyl)propyl)-3,5-difluorobenzamido)methyl)picolinic acid
CID 165417095
5-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
CID 46940286
5-(3-Chloro-4-fluorophenyl)picolinic acid
CID 53223591
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-2-carboxylic acid
CID 68227774

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 166869451) is 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is XEMOPYVMWRMQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30).
What are the key properties of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 451.26 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166869451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).