5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C21H15Cl2FN2O3 — CID 166869271

IUPAC5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C21H15Cl2FN2O3/c22-16-6-5-15(18(23)9-16)12-26(20(27)14-2-1-3-17(24)8-14)11-13-4-7-19(21(28)29)25-10-13/h1-10H,11-12H2,(H,28,29)
InChIKeyXPSRWRWJMVQVOY-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.07
Rot. Bonds6

About 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 166869271) has the molecular formula C21H15Cl2FN2O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID166869271
Molecular FormulaC21H15Cl2FN2O3
Molecular Weight433.27 g/mol
Exact Mass432.04
IUPAC Name5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C21H15Cl2FN2O3/c22-16-6-5-15(18(23)9-16)12-26(20(27)14-2-1-3-17(24)8-14)11-13-4-7-19(21(28)29)25-10-13/h1-10H,11-12H2,(H,28,29)
InChIKeyXPSRWRWJMVQVOY-UHFFFAOYSA-N
XLogP5.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenyl-propanoic acid
CID 504690
(2S)-2-[(2,4-dichlorobenzoyl)-(3-pyridylmethyl)amino]-3-phenyl-propanoic acid
CID 504692
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-[[(2,3-Dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 166869451
2-[(2,4-Dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid
CID 2726784
5-[(3-Chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
CID 12640229
5-[2-(4-Chloro-phenyl)-vinyl]-pyridine-2-carboxylic acid
CID 15121207
2-Bis(3-chloro-4-methylphenyl)boranyloxycarbonylpyridine-4-carboxylic acid
CID 44420117
(S)-3-amino-5-((N-(1-(2,3-dichlorophenyl)propyl)-3,5-difluorobenzamido)methyl)picolinic acid
CID 165417095

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 166869271) is 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=O)c2cccc(F)c2)cn1.
What is the InChIKey of 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is XPSRWRWJMVQVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O3/c22-16-6-5-15(18(23)9-16)12-26(20(27)14-2-1-3-17(24)8-14)11-13-4-7-19(21(28)29)25-10-13/h1-10H,11-12H2,(H,28,29).
What are the key properties of 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 433.27 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dichlorophenyl)methyl-(3-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166869271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).