5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid

C21H15F4N3O3 — CID 176509961

IUPAC5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid
SMILESCc1ccccc1Nc1ncc(C(=O)O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F4N3O3/c1-11-4-2-3-5-16(11)27-18-17(8-13(10-26-18)20(30)31)28-19(29)12-6-14(21(23,24)25)9-15(22)7-12/h2-10H,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyCLYMFTPPPGKCCD-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.24
Rot. Bonds5

About 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid (PubChem CID 176509961) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid
PubChem CID176509961
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid
SMILESCc1ccccc1Nc1ncc(C(=O)O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F4N3O3/c1-11-4-2-3-5-16(11)27-18-17(8-13(10-26-18)20(30)31)28-19(29)12-6-14(21(23,24)25)9-15(22)7-12/h2-10H,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyCLYMFTPPPGKCCD-UHFFFAOYSA-N
XLogP5.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid (CID 176509961) is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid is Cc1ccccc1Nc1ncc(C(=O)O)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid?
The InChIKey is CLYMFTPPPGKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-11-4-2-3-5-16(11)27-18-17(8-13(10-26-18)20(30)31)28-19(29)12-6-14(21(23,24)25)9-15(22)7-12/h2-10H,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid?
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid has a molecular weight of 433.36 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 176509961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).