5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid

C24H19ClF4N6O3 — CID 59353898

About 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid (PubChem CID 59353898) has the molecular formula C24H19ClF4N6O3 and a molecular weight of 550.90 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
• PubChem CID: 59353898
• Molecular Formula: C24H19ClF4N6O3
• Molecular Weight: 550.90 g/mol
• Exact Mass: 550.11
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(OC(C)C)c(C(=O)O)c1
• InChI: InChI=1S/C24H19ClF4N6O3/c1-11(2)38-21-15(22(36)37)7-13(9-30-21)16-10-31-23(32-14-4-5-18(26)17(25)8-14)33-20(16)35-12(3)6-19(34-35)24(27,28)29/h4-11H,1-3H3,(H,36,37)(H,31,32,33)
• InChIKey: ADZWYKLRTSLEAI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.90
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid (CID 59353898) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cnc(OC(C)C)c(C(=O)O)c1.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid?

The InChIKey is ADZWYKLRTSLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N6O3/c1-11(2)38-21-15(22(36)37)7-13(9-30-21)16-10-31-23(32-14-4-5-18(26)17(25)8-14)33-20(16)35-12(3)6-19(34-35)24(27,28)29/h4-11H,1-3H3,(H,36,37)(H,31,32,33).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid?

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid has a molecular weight of 550.90 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid is sourced from PubChem (CID 59353898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).