3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid

C34H33FN4O4 — CID 69476402

About 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 69476402) has the molecular formula C34H33FN4O4 and a molecular weight of 580.66 g/mol. Its IUPAC name is 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 69476402
• Molecular Formula: C34H33FN4O4
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(F)cn3)cc2)c2ccc(OCc3cnc(C)cn3)cc12
• InChI: InChI=1S/C34H33FN4O4/c1-5-31(40)32-27-14-26(43-20-25-18-36-21(2)16-37-25)11-13-29(27)39(30(32)15-34(3,4)33(41)42)19-22-6-8-23(9-7-22)28-12-10-24(35)17-38-28/h6-14,16-18H,5,15,19-20H2,1-4H3,(H,41,42)
• InChIKey: IOWAKCAUDPYGDT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid (CID 69476402) is 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid is CCC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(F)cn3)cc2)c2ccc(OCc3cnc(C)cn3)cc12.

What is the InChIKey of 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is IOWAKCAUDPYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O4/c1-5-31(40)32-27-14-26(43-20-25-18-36-21(2)16-37-25)11-13-29(27)39(30(32)15-34(3,4)33(41)42)19-22-6-8-23(9-7-22)28-12-10-24(35)17-38-28/h6-14,16-18H,5,15,19-20H2,1-4H3,(H,41,42).

What are the key properties of 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid?

3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 580.66 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-[(5-methylpyrazin-2-yl)methoxy]-3-propanoylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).