2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H28FN3O4 — CID 123670974

About 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123670974) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123670974
• Molecular Formula: C30H28FN3O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1nn(C)c(C)c1-c1ncccc1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C30H28FN3O4/c1-16-28(17(2)34(3)33-16)30-23(5-4-12-32-30)21-8-10-24(31)29-22(21)9-11-25(29)38-19-6-7-20-18(13-27(35)36)15-37-26(20)14-19/h4-8,10,12,14,18,25H,9,11,13,15H2,1-3H3,(H,35,36)
• InChIKey: UWVAQFJKKYUMCF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123670974) is 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nn(C)c(C)c1-c1ncccc1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is UWVAQFJKKYUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-16-28(17(2)34(3)33-16)30-23(5-4-12-32-30)21-8-10-24(31)29-22(21)9-11-25(29)38-19-6-7-20-18(13-27(35)36)15-37-26(20)14-19/h4-8,10,12,14,18,25H,9,11,13,15H2,1-3H3,(H,35,36).

What are the key properties of 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 513.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[7-fluoro-4-[2-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123670974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).