5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid

C24H17F3N4O3 — CID 166176996

IUPAC5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H17F3N4O3/c1-31-10-9-19(30-31)17-11-15(7-8-18(17)24(25,26)27)22(32)29-20-12-16(23(33)34)13-28-21(20)14-5-3-2-4-6-14/h2-13H,1H3,(H,29,32)(H,33,34)
InChIKeyMLKKBTKDOPHWET-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.12
Rot. Bonds5

About 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid

5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid (PubChem CID 166176996) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
PubChem CID166176996
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H17F3N4O3/c1-31-10-9-19(30-31)17-11-15(7-8-18(17)24(25,26)27)22(32)29-20-12-16(23(33)34)13-28-21(20)14-5-3-2-4-6-14/h2-13H,1H3,(H,29,32)(H,33,34)
InChIKeyMLKKBTKDOPHWET-UHFFFAOYSA-N
XLogP5.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287853
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
(+)-1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355766
5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400
3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585567
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(5-oxo-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 91933937
N-[6-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393146
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393478

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid?
The IUPAC name of 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid (CID 166176996) is 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid is Cn1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid?
The InChIKey is MLKKBTKDOPHWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-31-10-9-19(30-31)17-11-15(7-8-18(17)24(25,26)27)22(32)29-20-12-16(23(33)34)13-28-21(20)14-5-3-2-4-6-14/h2-13H,1H3,(H,29,32)(H,33,34).
What are the key properties of 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid?
5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid has a molecular weight of 466.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 166176996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).