3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid

C35H30F2N4O6S — CID 158401524

About 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid

3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid (PubChem CID 158401524) has the molecular formula C35H30F2N4O6S and a molecular weight of 672.71 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid
• PubChem CID: 158401524
• Molecular Formula: C35H30F2N4O6S
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.19
• IUPAC Name: 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(-c2cc3c(cnn3C)cc2Oc2ccc(CC(=O)c3ccc(C)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
• InChI: InChI=1S/C34H26F2N4O3.CH4O3S/c1-20-14-23(12-13-37-20)28-18-30-24(19-38-39(30)3)17-33(28)43-32-11-5-22(15-29(32)36)16-31(41)27-10-4-21(2)40(34(27)42)26-8-6-25(35)7-9-26;1-5(2,3)4/h4-15,17-19H,16H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: ZUZVVZSRRQVXLV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 133.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid?

The IUPAC name of 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid (CID 158401524) is 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid.

What is the SMILES notation for 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid?

The canonical SMILES for 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(-c2cc3c(cnn3C)cc2Oc2ccc(CC(=O)c3ccc(C)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1.

What is the InChIKey of 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid?

The InChIKey is ZUZVVZSRRQVXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N4O3.CH4O3S/c1-20-14-23(12-13-37-20)28-18-30-24(19-38-39(30)3)17-33(28)43-32-11-5-22(15-29(32)36)16-31(41)27-10-4-21(2)40(34(27)42)26-8-6-25(35)7-9-26;1-5(2,3)4/h4-15,17-19H,16H2,1-3H3;1H3,(H,2,3,4).

What are the key properties of 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid?

3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid has a molecular weight of 672.71 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[1-methyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one;methanesulfonic acid is sourced from PubChem (CID 158401524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).