5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid

C24H17F3N4O3 — CID 150967085

IUPAC5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C24H17F3N4O3/c1-28-22(32)17-12-30-20-10-18(24(25,26)27)15(13-7-8-19(23(33)34)29-11-13)9-16(20)21(17)31-14-5-3-2-4-6-14/h2-12H,1H3,(H,28,32)(H,30,31)(H,33,34)
InChIKeyLNHSWRYFUXRWGQ-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.12
Rot. Bonds5

About 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid

5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid (PubChem CID 150967085) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
PubChem CID150967085
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C24H17F3N4O3/c1-28-22(32)17-12-30-20-10-18(24(25,26)27)15(13-7-8-19(23(33)34)29-11-13)9-16(20)21(17)31-14-5-3-2-4-6-14/h2-12H,1H3,(H,28,32)(H,30,31)(H,33,34)
InChIKeyLNHSWRYFUXRWGQ-UHFFFAOYSA-N
XLogP5.12
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid (CID 150967085) is 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid is CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc2c1Nc1ccccc1.
What is the InChIKey of 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
The InChIKey is LNHSWRYFUXRWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-28-22(32)17-12-30-20-10-18(24(25,26)27)15(13-7-8-19(23(33)34)29-11-13)9-16(20)21(17)31-14-5-3-2-4-6-14/h2-12H,1H3,(H,28,32)(H,30,31)(H,33,34).
What are the key properties of 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid?
5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 466.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 150967085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).