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

C24H21F3N6O4 — CID 59353530

IUPAC2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C24H21F3N6O4/c1-12-5-15(9-16(6-12)36-3)30-23-29-11-18(14-8-17(22(34)35)21(37-4)28-10-14)20(31-23)33-13(2)7-19(32-33)24(25,26)27/h5-11H,1-4H3,(H,34,35)(H,29,30,31)
InChIKeyZKOYVGFYEIDVOB-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.82
Rot. Bonds7

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

2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353530) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353530
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1
InChIInChI=1S/C24H21F3N6O4/c1-12-5-15(9-16(6-12)36-3)30-23-29-11-18(14-8-17(22(34)35)21(37-4)28-10-14)20(31-23)33-13(2)7-19(32-33)24(25,26)27/h5-11H,1-4H3,(H,34,35)(H,29,30,31)
InChIKeyZKOYVGFYEIDVOB-UHFFFAOYSA-N
XLogP4.82
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353530) is 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(C)cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)c1.
What is the InChIKey of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is ZKOYVGFYEIDVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-12-5-15(9-16(6-12)36-3)30-23-29-11-18(14-8-17(22(34)35)21(37-4)28-10-14)20(31-23)33-13(2)7-19(32-33)24(25,26)27/h5-11H,1-4H3,(H,34,35)(H,29,30,31).
What are the key properties of 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 514.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(3-methoxy-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).