3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C22H19F5N2O3 — CID 90406893

About 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 90406893) has the molecular formula C22H19F5N2O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
• PubChem CID: 90406893
• Molecular Formula: C22H19F5N2O3
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.13
• IUPAC Name: 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
• SMILES: CCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
• InChI: InChI=1S/C22H19F5N2O3/c1-2-14-4-5-15(11-28-14)29-8-7-16(22(25,26)27)19(29)12-32-21-17(23)9-13(10-18(21)24)3-6-20(30)31/h4-5,7-11H,2-3,6,12H2,1H3,(H,30,31)
• InChIKey: ZBXLSQCHXHHENB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?

The IUPAC name of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 90406893) is 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is CCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1.

What is the InChIKey of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?

The InChIKey is ZBXLSQCHXHHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O3/c1-2-14-4-5-15(11-28-14)29-8-7-16(22(25,26)27)19(29)12-32-21-17(23)9-13(10-18(21)24)3-6-20(30)31/h4-5,7-11H,2-3,6,12H2,1H3,(H,30,31).

What are the key properties of 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid?

3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 454.40 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-(6-ethyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 90406893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).