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

C23H17ClF4N6O3 — CID 59354392

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

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid (PubChem CID 59354392) has the molecular formula C23H17ClF4N6O3 and a molecular weight of 536.87 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
• PubChem CID: 59354392
• Molecular Formula: C23H17ClF4N6O3
• Molecular Weight: 536.87 g/mol
• Exact Mass: 536.10
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
• SMILES: CC(C)Oc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
• InChI: InChI=1S/C23H17ClF4N6O3/c1-11(2)37-20-14(21(35)36)7-12(9-29-20)15-10-30-22(31-13-3-4-17(25)16(24)8-13)32-19(15)34-6-5-18(33-34)23(26,27)28/h3-11H,1-2H3,(H,35,36)(H,30,31,32)
• InChIKey: OQNRIMYXYBULIK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.87
LogP ≤ 5	5.76
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-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid (CID 59354392) is 5-[2-(3-chloro-4-fluoroanilino)-4-[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-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid is CC(C)Oc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O.

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

The InChIKey is OQNRIMYXYBULIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O3/c1-11(2)37-20-14(21(35)36)7-12(9-29-20)15-10-30-22(31-13-3-4-17(25)16(24)8-13)32-19(15)34-6-5-18(33-34)23(26,27)28/h3-11H,1-2H3,(H,35,36)(H,30,31,32).

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

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid has a molecular weight of 536.87 g/mol, XLogP of 5.76, 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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid is sourced from PubChem (CID 59354392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).