2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C24H19F3N2O4 — CID 139559780

About 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139559780) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139559780
• Molecular Formula: C24H19F3N2O4
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.13
• IUPAC Name: 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: NC(c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1)C(F)(F)F
• InChI: InChI=1S/C24H19F3N2O4/c25-24(26,27)23(28)19-11-15(5-7-29-19)18-10-14(9-17-6-8-32-22(17)18)13-33-20-4-2-1-3-16(20)12-21(30)31/h1-11,23H,12-13,28H2,(H,30,31)
• InChIKey: RWGPLOYGFRZHIO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 98.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139559780) is 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NC(c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1)C(F)(F)F.

What is the InChIKey of 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is RWGPLOYGFRZHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c25-24(26,27)23(28)19-11-15(5-7-29-19)18-10-14(9-17-6-8-32-22(17)18)13-33-20-4-2-1-3-16(20)12-21(30)31/h1-11,23H,12-13,28H2,(H,30,31).

What are the key properties of 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 456.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).