5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

C28H27FN4O4 — CID 155318475

About 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155318475) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
• PubChem CID: 155318475
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
• SMILES: CCCOCCc1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
• InChI: InChI=1S/C28H27FN4O4/c1-4-10-37-11-9-24-26(19-6-8-22(28(34)35)31-27(19)36-3)20-14-23-17(15-30-32-23)13-25(20)33(24)18-5-7-21(29)16(2)12-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,30,32)(H,34,35)
• InChIKey: LZQVIKKBMFTRMF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?

The IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (CID 155318475) is 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.

What is the SMILES notation for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?

The canonical SMILES for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is CCCOCCc1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.

What is the InChIKey of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?

The InChIKey is LZQVIKKBMFTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-10-37-11-9-24-26(19-6-8-22(28(34)35)31-27(19)36-3)20-14-23-17(15-30-32-23)13-25(20)33(24)18-5-7-21(29)16(2)12-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,30,32)(H,34,35).

What are the key properties of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?

5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155318475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).