7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid

C24H16F3N3O3 — CID 22736886

IUPAC7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H16F3N3O3/c1-13-2-9-19(21(29-13)14-3-6-17(7-4-14)24(25,26)27)22(31)30-18-8-5-15-10-16(23(32)33)12-28-20(15)11-18/h2-12H,1H3,(H,30,31)(H,32,33)
InChIKeyXDXTVQKLDJHSFK-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.57
Rot. Bonds4

About 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid

7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid (PubChem CID 22736886) has the molecular formula C24H16F3N3O3 and a molecular weight of 451.40 g/mol. Its IUPAC name is 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid
PubChem CID22736886
Molecular FormulaC24H16F3N3O3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H16F3N3O3/c1-13-2-9-19(21(29-13)14-3-6-17(7-4-14)24(25,26)27)22(31)30-18-8-5-15-10-16(23(32)33)12-28-20(15)11-18/h2-12H,1H3,(H,30,31)(H,32,33)
InChIKeyXDXTVQKLDJHSFK-UHFFFAOYSA-N
XLogP5.57
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid (CID 22736886) is 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid is Cc1ccc(C(=O)Nc2ccc3cc(C(=O)O)cnc3c2)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid?
The InChIKey is XDXTVQKLDJHSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3/c1-13-2-9-19(21(29-13)14-3-6-17(7-4-14)24(25,26)27)22(31)30-18-8-5-15-10-16(23(32)33)12-28-20(15)11-18/h2-12H,1H3,(H,30,31)(H,32,33).
What are the key properties of 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid?
7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid has a molecular weight of 451.40 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 22736886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).