N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid

C32H28F2N6O6S — CID 87141342

About N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid

N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid (PubChem CID 87141342) has the molecular formula C32H28F2N6O6S and a molecular weight of 662.68 g/mol. Its IUPAC name is N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid
• PubChem CID: 87141342
• Molecular Formula: C32H28F2N6O6S
• Molecular Weight: 662.68 g/mol
• Exact Mass: 662.18
• IUPAC Name: N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cccnc3)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C31H24F2N6O3.CH4O3S/c1-18-29(31(41)39(38(18)3)23-9-6-21(32)7-10-23)30(40)36-22-8-11-27(25(33)14-22)42-28-13-20-17-35-37(2)26(20)15-24(28)19-5-4-12-34-16-19;1-5(2,3)4/h4-17H,1-3H3,(H,36,40);1H3,(H,2,3,4)
• InChIKey: SJJWNWBDKOBNFU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 150.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid?

The IUPAC name of N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid (CID 87141342) is N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid.

What is the SMILES notation for N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid?

The canonical SMILES for N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1c(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cccnc3)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C.

What is the InChIKey of N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid?

The InChIKey is SJJWNWBDKOBNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O3.CH4O3S/c1-18-29(31(41)39(38(18)3)23-9-6-21(32)7-10-23)30(40)36-22-8-11-27(25(33)14-22)42-28-13-20-17-35-37(2)26(20)15-24(28)19-5-4-12-34-16-19;1-5(2,3)4/h4-17H,1-3H3,(H,36,40);1H3,(H,2,3,4).

What are the key properties of N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid?

N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid has a molecular weight of 662.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(1-methyl-6-pyridin-3-ylindazol-5-yl)oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87141342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).