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

C22H16F3N7O3 — CID 59354199

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

5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354199) has the molecular formula C22H16F3N7O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59354199
• Molecular Formula: C22H16F3N7O3
• Molecular Weight: 483.41 g/mol
• Exact Mass: 483.13
• IUPAC Name: 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(C(N)=O)c2)ncc1-c1cncc(C(=O)O)c1
• InChI: InChI=1S/C22H16F3N7O3/c1-11-5-17(22(23,24)25)31-32(11)19-16(13-6-14(20(34)35)9-27-8-13)10-28-21(30-19)29-15-4-2-3-12(7-15)18(26)33/h2-10H,1H3,(H2,26,33)(H,34,35)(H,28,29,30)
• InChIKey: WYZSALPTHHPCJV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354199) is 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(C(N)=O)c2)ncc1-c1cncc(C(=O)O)c1.

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

The InChIKey is WYZSALPTHHPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O3/c1-11-5-17(22(23,24)25)31-32(11)19-16(13-6-14(20(34)35)9-27-8-13)10-28-21(30-19)29-15-4-2-3-12(7-15)18(26)33/h2-10H,1H3,(H2,26,33)(H,34,35)(H,28,29,30).

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

5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 483.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).