4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid

C23H16F3N5O2 — CID 118126839

About 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid

4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid (PubChem CID 118126839) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
• PubChem CID: 118126839
• Molecular Formula: C23H16F3N5O2
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.13
• IUPAC Name: 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccc(C(=O)O)cc3)nn2)c1
• InChI: InChI=1S/C23H16F3N5O2/c1-13-10-16(12-17(11-13)28-22-27-9-8-20(29-22)23(24,25)26)19-7-6-18(30-31-19)14-2-4-15(5-3-14)21(32)33/h2-12H,1H3,(H,32,33)(H,27,28,29)
• InChIKey: DGLJOQKKFCLSEC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid?

The IUPAC name of 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid (CID 118126839) is 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid?

The canonical SMILES for 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccc(C(=O)O)cc3)nn2)c1.

What is the InChIKey of 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid?

The InChIKey is DGLJOQKKFCLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-13-10-16(12-17(11-13)28-22-27-9-8-20(29-22)23(24,25)26)19-7-6-18(30-31-19)14-2-4-15(5-3-14)21(32)33/h2-12H,1H3,(H,32,33)(H,27,28,29).

What are the key properties of 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid?

4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid has a molecular weight of 451.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 118126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).