5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid

C24H21F3N6O4S — CID 59353178

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H21F3N6O4S/c1-12-5-19(24(25,26)27)32-33(12)20-18(13-6-17(22(34)35)21(38-4)28-10-13)11-29-23(31-20)30-14-7-15(36-2)9-16(8-14)37-3/h5-11H,1-4H3,(H,34,35)(H,29,30,31)
InChIKeyZYGXEPMSVYTMHR-UHFFFAOYSA-N
MW546.53 g/mol
LogP5.23
Rot. Bonds8

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid (PubChem CID 59353178) has the molecular formula C24H21F3N6O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid
PubChem CID59353178
Molecular FormulaC24H21F3N6O4S
Molecular Weight546.53 g/mol
Exact Mass546.13
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H21F3N6O4S/c1-12-5-19(24(25,26)27)32-33(12)20-18(13-6-17(22(34)35)21(38-4)28-10-13)11-29-23(31-20)30-14-7-15(36-2)9-16(8-14)37-3/h5-11H,1-4H3,(H,34,35)(H,29,30,31)
InChIKeyZYGXEPMSVYTMHR-UHFFFAOYSA-N
XLogP5.23
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid (CID 59353178) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid?
The InChIKey is ZYGXEPMSVYTMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O4S/c1-12-5-19(24(25,26)27)32-33(12)20-18(13-6-17(22(34)35)21(38-4)28-10-13)11-29-23(31-20)30-14-7-15(36-2)9-16(8-14)37-3/h5-11H,1-4H3,(H,34,35)(H,29,30,31).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid has a molecular weight of 546.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 59353178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).