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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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).