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

C26H25F3N6O7S — CID 59353191

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(OCCS(C)(=O)=O)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H25F3N6O7S/c1-14-7-21(26(27,28)29)34-35(14)22-20(13-31-25(33-22)32-16-9-17(40-2)11-18(10-16)41-3)15-8-19(24(36)37)23(30-12-15)42-5-6-43(4,38)39/h7-13H,5-6H2,1-4H3,(H,36,37)(H,31,32,33)
InChIKeyYGVWROKKCQGABR-UHFFFAOYSA-N
MW622.58 g/mol
LogP3.93
Rot. Bonds11

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid (PubChem CID 59353191) has the molecular formula C26H25F3N6O7S and a molecular weight of 622.58 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid
PubChem CID59353191
Molecular FormulaC26H25F3N6O7S
Molecular Weight622.58 g/mol
Exact Mass622.15
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(OCCS(C)(=O)=O)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H25F3N6O7S/c1-14-7-21(26(27,28)29)34-35(14)22-20(13-31-25(33-22)32-16-9-17(40-2)11-18(10-16)41-3)15-8-19(24(36)37)23(30-12-15)42-5-6-43(4,38)39/h7-13H,5-6H2,1-4H3,(H,36,37)(H,31,32,33)
InChIKeyYGVWROKKCQGABR-UHFFFAOYSA-N
XLogP3.93
TPSA167.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid (CID 59353191) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-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-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cnc(OCCS(C)(=O)=O)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-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid?
The InChIKey is YGVWROKKCQGABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O7S/c1-14-7-21(26(27,28)29)34-35(14)22-20(13-31-25(33-22)32-16-9-17(40-2)11-18(10-16)41-3)15-8-19(24(36)37)23(30-12-15)42-5-6-43(4,38)39/h7-13H,5-6H2,1-4H3,(H,36,37)(H,31,32,33).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid has a molecular weight of 622.58 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 12 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-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 59353191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).