1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid

C31H30F7N7O5S — CID 87520228

About 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid (PubChem CID 87520228) has the molecular formula C31H30F7N7O5S and a molecular weight of 745.68 g/mol. Its IUPAC name is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid
• PubChem CID: 87520228
• Molecular Formula: C31H30F7N7O5S
• Molecular Weight: 745.68 g/mol
• Exact Mass: 745.19
• IUPAC Name: 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1
• InChI: InChI=1S/C30H26F7N7O2.CH4O3S/c1-17-6-8-19(9-7-17)44-25(16-23(41-44)29(33,34)30(35,36)37)40-28(46)39-22-10-11-24(38-18(22)2)42-12-14-43(15-13-42)27(45)26-20(31)4-3-5-21(26)32;1-5(2,3)4/h3-11,16H,12-15H2,1-2H3,(H2,39,40,46);1H3,(H,2,3,4)
• InChIKey: BEXANQBRRFMQBU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid?

The IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid (CID 87520228) is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid.

What is the SMILES notation for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid?

The canonical SMILES for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-n2nc(C(F)(F)C(F)(F)F)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1.

What is the InChIKey of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid?

The InChIKey is BEXANQBRRFMQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F7N7O2.CH4O3S/c1-17-6-8-19(9-7-17)44-25(16-23(41-44)29(33,34)30(35,36)37)40-28(46)39-22-10-11-24(38-18(22)2)42-12-14-43(15-13-42)27(45)26-20(31)4-3-5-21(26)32;1-5(2,3)4/h3-11,16H,12-15H2,1-2H3,(H2,39,40,46);1H3,(H,2,3,4).

What are the key properties of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid?

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid has a molecular weight of 745.68 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[1-(4-methylphenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]urea;methanesulfonic acid is sourced from PubChem (CID 87520228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).