3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline

C28H23F2N7O — CID 91598526

About 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline

3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline (PubChem CID 91598526) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline.

Molecular Properties

• Compound Name: 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline
• PubChem CID: 91598526
• Molecular Formula: C28H23F2N7O
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline
• SMILES: CC1=NN(c2ccc(F)cc2)CC(CNc2ccc(Oc3cc4cn[nH]c4cc3-c3cn[nH]c3)c(F)c2)=C1
• InChI: InChI=1S/C28H23F2N7O/c1-17-8-18(16-37(36-17)23-5-2-21(29)3-6-23)12-31-22-4-7-27(25(30)10-22)38-28-9-19-13-34-35-26(19)11-24(28)20-14-32-33-15-20/h2-11,13-15,31H,12,16H2,1H3,(H,32,33)(H,34,35)
• InChIKey: IAPLWOJNQBQSES-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 94.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline?

The IUPAC name of 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline (CID 91598526) is 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline.

What is the SMILES notation for 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline?

The canonical SMILES for 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline is CC1=NN(c2ccc(F)cc2)CC(CNc2ccc(Oc3cc4cn[nH]c4cc3-c3cn[nH]c3)c(F)c2)=C1.

What is the InChIKey of 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline?

The InChIKey is IAPLWOJNQBQSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c1-17-8-18(16-37(36-17)23-5-2-21(29)3-6-23)12-31-22-4-7-27(25(30)10-22)38-28-9-19-13-34-35-26(19)11-24(28)20-14-32-33-15-20/h2-11,13-15,31H,12,16H2,1H3,(H,32,33)(H,34,35).

What are the key properties of 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline?

3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline has a molecular weight of 511.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[2-(4-fluorophenyl)-6-methyl-3H-pyridazin-4-yl]methyl]-4-[[6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy]aniline is sourced from PubChem (CID 91598526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).