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

C22H15F3N6O3 — CID 59353743

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

5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353743) has the molecular formula C22H15F3N6O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59353743
• Molecular Formula: C22H15F3N6O3
• Molecular Weight: 468.40 g/mol
• Exact Mass: 468.12
• IUPAC Name: 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: CC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
• InChI: InChI=1S/C22H15F3N6O3/c1-12(32)13-3-2-4-16(8-13)28-21-27-11-17(14-7-15(20(33)34)10-26-9-14)19(29-21)31-6-5-18(30-31)22(23,24)25/h2-11H,1H3,(H,33,34)(H,27,28,29)
• InChIKey: ZFRMAWQPZIUQQS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353743) is 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.

What is the InChIKey of 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is ZFRMAWQPZIUQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O3/c1-12(32)13-3-2-4-16(8-13)28-21-27-11-17(14-7-15(20(33)34)10-26-9-14)19(29-21)31-6-5-18(30-31)22(23,24)25/h2-11H,1H3,(H,33,34)(H,27,28,29).

What are the key properties of 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 468.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).