2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C24H21F3N4O3 — CID 135333598

About 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135333598) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 135333598
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(F)c(F)cc(F)c43)ncn2)ccc1C(=O)O
• InChI: InChI=1S/C24H21F3N4O3/c1-3-34-20-9-14(4-5-15(20)24(32)33)19-11-21(30-12-29-19)28-6-7-31-13(2)8-16-22(27)17(25)10-18(26)23(16)31/h4-5,8-12H,3,6-7H2,1-2H3,(H,32,33)(H,28,29,30)
• InChIKey: LLJHEIXEJRAAPY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The IUPAC name of 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135333598) is 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

What is the SMILES notation for 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The canonical SMILES for 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(F)c(F)cc(F)c43)ncn2)ccc1C(=O)O.

What is the InChIKey of 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The InChIKey is LLJHEIXEJRAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-3-34-20-9-14(4-5-15(20)24(32)33)19-11-21(30-12-29-19)28-6-7-31-13(2)8-16-22(27)17(25)10-18(26)23(16)31/h4-5,8-12H,3,6-7H2,1-2H3,(H,32,33)(H,28,29,30).

What are the key properties of 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 470.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135333598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).