5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H17F3N6O3 — CID 59353791

IUPAC5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C23H17F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11H,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyJNLJICVRQVVMJU-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.70
Rot. Bonds6

About 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353791) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353791
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C23H17F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11H,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyJNLJICVRQVVMJU-UHFFFAOYSA-N
XLogP4.70
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-(Pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)benzoic acid
CID 10308706
4-[[8-(2-Propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199136
2-[(2-Phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyridine-3-carboxylic acid
CID 165415004
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251
6-(4-Aminophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600253
6-(4-Acetamidophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600397
6-(4-Acetylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600676
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
CID 162670615

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353791) is 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1.
What is the InChIKey of 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JNLJICVRQVVMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-12-6-19(23(24,25)26)31-32(12)20-18(15-7-16(21(34)35)10-27-9-15)11-28-22(30-20)29-17-5-3-4-14(8-17)13(2)33/h3-11H,1-2H3,(H,34,35)(H,28,29,30).
What are the key properties of 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 482.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).